2-[3-(aminomethyl)phenyl]-N-[3-[2-(cyclopropylamino)-1-hydroxy-1-phenylethyl]phenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide

C113H120F2N22O5S — CID 161315731

IUPAC2-[3-(aminomethyl)phenyl]-N-[3-[2-(cyclopropylamino)-1-hydroxy-1-phenylethyl]phenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2cc(C(NCC3CC3)c3ccccn3)ccc2F)n(-c2cccc(CN)c2)n1.Cc1cc(C(=O)Nc2cc(C(NCC3CC3)c3nccs3)ccc2F)n(-c2cccc(CN)c2)n1.Cc1cc(C(=O)Nc2cccc(C(O)(CNC3CC3)c3ccccc3)c2)n(-c2cccc(CN)c2)n1.Cc1cccc(C(NCC2CC2)c2cccc(NC(=O)c3cc(C)nn3-c3cccc(CN)c3)c2)c1
InChIInChI=1S/C30H33N5O.C29H31N5O2.C28H29FN6O.C26H27FN6OS/c1-20-6-3-8-24(14-20)29(32-19-22-12-13-22)25-9-5-10-26(17-25)33-30(36)28-15-21(2)34-35(28)27-11-4-7-23(16-27)18-31;1-20-15-27(34(33-20)26-12-5-7-21(16-26)18-30)28(35)32-25-11-6-10-23(17-25)29(36,19-31-24-13-14-24)22-8-3-2-4-9-22;1-18-13-26(35(34-18)22-6-4-5-20(14-22)16-30)28(36)33-25-15-21(10-11-23(25)29)27(32-17-19-8-9-19)24-7-2-3-12-31-24;1-16-11-23(33(32-16)20-4-2-3-18(12-20)14-28)25(34)31-22-13-19(7-8-21(22)27)24(26-29-9-10-35-26)30-15-17-5-6-17/h3-11,14-17,22,29,32H,12-13,18-19,31H2,1-2H3,(H,33,36);2-12,15-17,24,31,36H,13-14,18-19,30H2,1H3,(H,32,35);2-7,10-15,19,27,32H,8-9,16-17,30H2,1H3,(H,33,36);2-4,7-13,17,24,30H,5-6,14-15,28H2,1H3,(H,31,34)
InChIKeyVJLVSZVHZSZKLX-UHFFFAOYSA-N
MW1936.41 g/mol
LogP18.26
Rot. Bonds36

About 2-[3-(aminomethyl)phenyl]-N-[3-[2-(cyclopropylamino)-1-hydroxy-1-phenylethyl]phenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide

2-[3-(aminomethyl)phenyl]-N-[3-[2-(cyclopropylamino)-1-hydroxy-1-phenylethyl]phenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 161315731) has the molecular formula C113H120F2N22O5S and a molecular weight of 1936.41 g/mol. Its IUPAC name is 2-[3-(aminomethyl)phenyl]-N-[3-[2-(cyclopropylamino)-1-hydroxy-1-phenylethyl]phenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name2-[3-(aminomethyl)phenyl]-N-[3-[2-(cyclopropylamino)-1-hydroxy-1-phenylethyl]phenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide
PubChem CID161315731
Molecular FormulaC113H120F2N22O5S
Molecular Weight1936.41 g/mol
Exact Mass1934.95
IUPAC Name2-[3-(aminomethyl)phenyl]-N-[3-[2-(cyclopropylamino)-1-hydroxy-1-phenylethyl]phenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2cc(C(NCC3CC3)c3ccccn3)ccc2F)n(-c2cccc(CN)c2)n1.Cc1cc(C(=O)Nc2cc(C(NCC3CC3)c3nccs3)ccc2F)n(-c2cccc(CN)c2)n1.Cc1cc(C(=O)Nc2cccc(C(O)(CNC3CC3)c3ccccc3)c2)n(-c2cccc(CN)c2)n1.Cc1cccc(C(NCC2CC2)c2cccc(NC(=O)c3cc(C)nn3-c3cccc(CN)c3)c2)c1
InChIInChI=1S/C30H33N5O.C29H31N5O2.C28H29FN6O.C26H27FN6OS/c1-20-6-3-8-24(14-20)29(32-19-22-12-13-22)25-9-5-10-26(17-25)33-30(36)28-15-21(2)34-35(28)27-11-4-7-23(16-27)18-31;1-20-15-27(34(33-20)26-12-5-7-21(16-26)18-30)28(35)32-25-11-6-10-23(17-25)29(36,19-31-24-13-14-24)22-8-3-2-4-9-22;1-18-13-26(35(34-18)22-6-4-5-20(14-22)16-30)28(36)33-25-15-21(10-11-23(25)29)27(32-17-19-8-9-19)24-7-2-3-12-31-24;1-16-11-23(33(32-16)20-4-2-3-18(12-20)14-28)25(34)31-22-13-19(7-8-21(22)27)24(26-29-9-10-35-26)30-15-17-5-6-17/h3-11,14-17,22,29,32H,12-13,18-19,31H2,1-2H3,(H,33,36);2-12,15-17,24,31,36H,13-14,18-19,30H2,1H3,(H,32,35);2-7,10-15,19,27,32H,8-9,16-17,30H2,1H3,(H,33,36);2-4,7-13,17,24,30H,5-6,14-15,28H2,1H3,(H,31,34)
InChIKeyVJLVSZVHZSZKLX-UHFFFAOYSA-N
XLogP18.26
TPSA385.89 Ų
H-Bond Donors13
H-Bond Acceptors24
Rotatable Bonds36
Heavy Atoms143
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001936.41
LogP ≤ 518.26
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1024

Analyze 2-[3-(aminomethyl)phenyl]-N-[3-[2-(cyclopropylamino)-1-hydroxy-1-phenylethyl]phenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)phenyl]-N-[3-[2-(cyclopropylamino)-1-hydroxy-1-phenylethyl]phenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of 2-[3-(aminomethyl)phenyl]-N-[3-[2-(cyclopropylamino)-1-hydroxy-1-phenylethyl]phenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide (CID 161315731) is 2-[3-(aminomethyl)phenyl]-N-[3-[2-(cyclopropylamino)-1-hydroxy-1-phenylethyl]phenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for 2-[3-(aminomethyl)phenyl]-N-[3-[2-(cyclopropylamino)-1-hydroxy-1-phenylethyl]phenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for 2-[3-(aminomethyl)phenyl]-N-[3-[2-(cyclopropylamino)-1-hydroxy-1-phenylethyl]phenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide is Cc1cc(C(=O)Nc2cc(C(NCC3CC3)c3ccccn3)ccc2F)n(-c2cccc(CN)c2)n1.Cc1cc(C(=O)Nc2cc(C(NCC3CC3)c3nccs3)ccc2F)n(-c2cccc(CN)c2)n1.Cc1cc(C(=O)Nc2cccc(C(O)(CNC3CC3)c3ccccc3)c2)n(-c2cccc(CN)c2)n1.Cc1cccc(C(NCC2CC2)c2cccc(NC(=O)c3cc(C)nn3-c3cccc(CN)c3)c2)c1.
What is the InChIKey of 2-[3-(aminomethyl)phenyl]-N-[3-[2-(cyclopropylamino)-1-hydroxy-1-phenylethyl]phenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is VJLVSZVHZSZKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O.C29H31N5O2.C28H29FN6O.C26H27FN6OS/c1-20-6-3-8-24(14-20)29(32-19-22-12-13-22)25-9-5-10-26(17-25)33-30(36)28-15-21(2)34-35(28)27-11-4-7-23(16-27)18-31;1-20-15-27(34(33-20)26-12-5-7-21(16-26)18-30)28(35)32-25-11-6-10-23(17-25)29(36,19-31-24-13-14-24)22-8-3-2-4-9-22;1-18-13-26(35(34-18)22-6-4-5-20(14-22)16-30)28(36)33-25-15-21(10-11-23(25)29)27(32-17-19-8-9-19)24-7-2-3-12-31-24;1-16-11-23(33(32-16)20-4-2-3-18(12-20)14-28)25(34)31-22-13-19(7-8-21(22)27)24(26-29-9-10-35-26)30-15-17-5-6-17/h3-11,14-17,22,29,32H,12-13,18-19,31H2,1-2H3,(H,33,36);2-12,15-17,24,31,36H,13-14,18-19,30H2,1H3,(H,32,35);2-7,10-15,19,27,32H,8-9,16-17,30H2,1H3,(H,33,36);2-4,7-13,17,24,30H,5-6,14-15,28H2,1H3,(H,31,34).
What are the key properties of 2-[3-(aminomethyl)phenyl]-N-[3-[2-(cyclopropylamino)-1-hydroxy-1-phenylethyl]phenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide?
2-[3-(aminomethyl)phenyl]-N-[3-[2-(cyclopropylamino)-1-hydroxy-1-phenylethyl]phenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 1936.41 g/mol, XLogP of 18.26, 36 rotatable bonds, 13 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)phenyl]-N-[3-[2-(cyclopropylamino)-1-hydroxy-1-phenylethyl]phenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 161315731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).