2-[3-(aminomethyl)phenyl]-N-[3-(3-amino-3-oxo-1-phenylpropyl)phenyl]-5-methylpyrazole-3-carboxamide;N-[3-(3-amino-3-oxo-1-phenylpropyl)phenyl]-2-(3-ethylphenyl)-5-methylpyrazole-3-carboxamide;tert-butyl N-[[3-[5-[[3-(2-cyano-1-phenylethyl)phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;methane;hydrochloride

C88H93ClN14O7 — CID 160936612

IUPAC2-[3-(aminomethyl)phenyl]-N-[3-(3-amino-3-oxo-1-phenylpropyl)phenyl]-5-methylpyrazole-3-carboxamide;N-[3-(3-amino-3-oxo-1-phenylpropyl)phenyl]-2-(3-ethylphenyl)-5-methylpyrazole-3-carboxamide;tert-butyl N-[[3-[5-[[3-(2-cyano-1-phenylethyl)phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;methane;hydrochloride
SMILESC.CCc1cccc(-n2nc(C)cc2C(=O)Nc2cccc(C(CC(N)=O)c3ccccc3)c2)c1.Cc1cc(C(=O)Nc2cccc(C(CC#N)c3ccccc3)c2)n(-c2cccc(CNC(=O)OC(C)(C)C)c2)n1.Cc1cc(C(=O)Nc2cccc(C(CC(N)=O)c3ccccc3)c2)n(-c2cccc(CN)c2)n1.Cl
InChIInChI=1S/C32H33N5O3.C28H28N4O2.C27H27N5O2.CH4.ClH/c1-22-18-29(37(36-22)27-15-8-10-23(19-27)21-34-31(39)40-32(2,3)4)30(38)35-26-14-9-13-25(20-26)28(16-17-33)24-11-6-5-7-12-24;1-3-20-9-7-14-24(16-20)32-26(15-19(2)31-32)28(34)30-23-13-8-12-22(17-23)25(18-27(29)33)21-10-5-4-6-11-21;1-18-13-25(32(31-18)23-12-5-7-19(14-23)17-28)27(34)30-22-11-6-10-21(15-22)24(16-26(29)33)20-8-3-2-4-9-20;;/h5-15,18-20,28H,16,21H2,1-4H3,(H,34,39)(H,35,38);4-17,25H,3,18H2,1-2H3,(H2,29,33)(H,30,34);2-15,24H,16-17,28H2,1H3,(H2,29,33)(H,30,34);1H4;1H
InChIKeySPEBUOFRLHZJQY-UHFFFAOYSA-N
MW1494.26 g/mol
LogP16.46
Rot. Bonds24

About 2-[3-(aminomethyl)phenyl]-N-[3-(3-amino-3-oxo-1-phenylpropyl)phenyl]-5-methylpyrazole-3-carboxamide;N-[3-(3-amino-3-oxo-1-phenylpropyl)phenyl]-2-(3-ethylphenyl)-5-methylpyrazole-3-carboxamide;tert-butyl N-[[3-[5-[[3-(2-cyano-1-phenylethyl)phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;methane;hydrochloride

2-[3-(aminomethyl)phenyl]-N-[3-(3-amino-3-oxo-1-phenylpropyl)phenyl]-5-methylpyrazole-3-carboxamide;N-[3-(3-amino-3-oxo-1-phenylpropyl)phenyl]-2-(3-ethylphenyl)-5-methylpyrazole-3-carboxamide;tert-butyl N-[[3-[5-[[3-(2-cyano-1-phenylethyl)phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;methane;hydrochloride (PubChem CID 160936612) has the molecular formula C88H93ClN14O7 and a molecular weight of 1494.26 g/mol. Its IUPAC name is 2-[3-(aminomethyl)phenyl]-N-[3-(3-amino-3-oxo-1-phenylpropyl)phenyl]-5-methylpyrazole-3-carboxamide;N-[3-(3-amino-3-oxo-1-phenylpropyl)phenyl]-2-(3-ethylphenyl)-5-methylpyrazole-3-carboxamide;tert-butyl N-[[3-[5-[[3-(2-cyano-1-phenylethyl)phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;methane;hydrochloride.

Molecular Properties

Compound Name2-[3-(aminomethyl)phenyl]-N-[3-(3-amino-3-oxo-1-phenylpropyl)phenyl]-5-methylpyrazole-3-carboxamide;N-[3-(3-amino-3-oxo-1-phenylpropyl)phenyl]-2-(3-ethylphenyl)-5-methylpyrazole-3-carboxamide;tert-butyl N-[[3-[5-[[3-(2-cyano-1-phenylethyl)phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;methane;hydrochloride
PubChem CID160936612
Molecular FormulaC88H93ClN14O7
Molecular Weight1494.26 g/mol
Exact Mass1492.70
IUPAC Name2-[3-(aminomethyl)phenyl]-N-[3-(3-amino-3-oxo-1-phenylpropyl)phenyl]-5-methylpyrazole-3-carboxamide;N-[3-(3-amino-3-oxo-1-phenylpropyl)phenyl]-2-(3-ethylphenyl)-5-methylpyrazole-3-carboxamide;tert-butyl N-[[3-[5-[[3-(2-cyano-1-phenylethyl)phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;methane;hydrochloride
SMILESC.CCc1cccc(-n2nc(C)cc2C(=O)Nc2cccc(C(CC(N)=O)c3ccccc3)c2)c1.Cc1cc(C(=O)Nc2cccc(C(CC#N)c3ccccc3)c2)n(-c2cccc(CNC(=O)OC(C)(C)C)c2)n1.Cc1cc(C(=O)Nc2cccc(C(CC(N)=O)c3ccccc3)c2)n(-c2cccc(CN)c2)n1.Cl
InChIInChI=1S/C32H33N5O3.C28H28N4O2.C27H27N5O2.CH4.ClH/c1-22-18-29(37(36-22)27-15-8-10-23(19-27)21-34-31(39)40-32(2,3)4)30(38)35-26-14-9-13-25(20-26)28(16-17-33)24-11-6-5-7-12-24;1-3-20-9-7-14-24(16-20)32-26(15-19(2)31-32)28(34)30-23-13-8-12-22(17-23)25(18-27(29)33)21-10-5-4-6-11-21;1-18-13-25(32(31-18)23-12-5-7-19(14-23)17-28)27(34)30-22-11-6-10-21(15-22)24(16-26(29)33)20-8-3-2-4-9-20;;/h5-15,18-20,28H,16,21H2,1-4H3,(H,34,39)(H,35,38);4-17,25H,3,18H2,1-2H3,(H2,29,33)(H,30,34);2-15,24H,16-17,28H2,1H3,(H2,29,33)(H,30,34);1H4;1H
InChIKeySPEBUOFRLHZJQY-UHFFFAOYSA-N
XLogP16.46
TPSA315.08 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms110
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001494.26
LogP ≤ 516.46
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Analyze 2-[3-(aminomethyl)phenyl]-N-[3-(3-amino-3-oxo-1-phenylpropyl)phenyl]-5-methylpyrazole-3-carboxamide;N-[3-(3-amino-3-oxo-1-phenylpropyl)phenyl]-2-(3-ethylphenyl)-5-methylpyrazole-3-carboxamide;tert-butyl N-[[3-[5-[[3-(2-cyano-1-phenylethyl)phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;methane;hydrochloride with MolForge

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Related Compounds

tert-butyl N-[[3-[5-[[3-(2-cyano-1-phenylethyl)phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate
CID 126681583
2-[3-(aminomethyl)phenyl]-N-(3-benzoylphenyl)-5-methylpyrazole-3-carboxamide;(3-aminophenyl)-phenylmethanone;tert-butyl N-[[3-[5-[(3-benzoylphenyl)carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazole-3-carboxylic acid;hydrochloride
CID 162166304
tert-butyl N-[[3-[5-[[3-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate
CID 126681686
tert-butyl N-[[3-[3-methyl-5-[[3-(N-propylanilino)phenyl]carbamoyl]pyrazol-1-yl]phenyl]methyl]carbamate
CID 126681570
tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-(3-phenylmethoxyphenyl)methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate
CID 126681625
2-[3-(aminomethyl)phenyl]-5-methyl-N-[3-[(pentylamino)-phenylmethyl]phenyl]pyrazole-3-carboxamide
CID 126681702
2-[3-(aminomethyl)phenyl]-5-methyl-N-[3-[2-methylpropoxy(phenyl)methyl]phenyl]pyrazole-3-carboxamide
CID 126681539
tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-[3-(trifluoromethyl)phenyl]methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate
CID 126681630
2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide;tert-butyl N-[[3-[5-[[5-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;hydrochloride
CID 162220953
tert-butyl N-[[3-[5-[[3-[phenyl-(propan-2-ylamino)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 118355706
2-[3-(aminomethyl)phenyl]-5-methyl-N-[3-[(2-methylbutylamino)-phenylmethyl]phenyl]pyrazole-3-carboxamide
CID 126681707
2-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy(phenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 126681408

Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)phenyl]-N-[3-(3-amino-3-oxo-1-phenylpropyl)phenyl]-5-methylpyrazole-3-carboxamide;N-[3-(3-amino-3-oxo-1-phenylpropyl)phenyl]-2-(3-ethylphenyl)-5-methylpyrazole-3-carboxamide;tert-butyl N-[[3-[5-[[3-(2-cyano-1-phenylethyl)phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;methane;hydrochloride?
The IUPAC name of 2-[3-(aminomethyl)phenyl]-N-[3-(3-amino-3-oxo-1-phenylpropyl)phenyl]-5-methylpyrazole-3-carboxamide;N-[3-(3-amino-3-oxo-1-phenylpropyl)phenyl]-2-(3-ethylphenyl)-5-methylpyrazole-3-carboxamide;tert-butyl N-[[3-[5-[[3-(2-cyano-1-phenylethyl)phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;methane;hydrochloride (CID 160936612) is 2-[3-(aminomethyl)phenyl]-N-[3-(3-amino-3-oxo-1-phenylpropyl)phenyl]-5-methylpyrazole-3-carboxamide;N-[3-(3-amino-3-oxo-1-phenylpropyl)phenyl]-2-(3-ethylphenyl)-5-methylpyrazole-3-carboxamide;tert-butyl N-[[3-[5-[[3-(2-cyano-1-phenylethyl)phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;methane;hydrochloride.
What is the SMILES notation for 2-[3-(aminomethyl)phenyl]-N-[3-(3-amino-3-oxo-1-phenylpropyl)phenyl]-5-methylpyrazole-3-carboxamide;N-[3-(3-amino-3-oxo-1-phenylpropyl)phenyl]-2-(3-ethylphenyl)-5-methylpyrazole-3-carboxamide;tert-butyl N-[[3-[5-[[3-(2-cyano-1-phenylethyl)phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;methane;hydrochloride?
The canonical SMILES for 2-[3-(aminomethyl)phenyl]-N-[3-(3-amino-3-oxo-1-phenylpropyl)phenyl]-5-methylpyrazole-3-carboxamide;N-[3-(3-amino-3-oxo-1-phenylpropyl)phenyl]-2-(3-ethylphenyl)-5-methylpyrazole-3-carboxamide;tert-butyl N-[[3-[5-[[3-(2-cyano-1-phenylethyl)phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;methane;hydrochloride is C.CCc1cccc(-n2nc(C)cc2C(=O)Nc2cccc(C(CC(N)=O)c3ccccc3)c2)c1.Cc1cc(C(=O)Nc2cccc(C(CC#N)c3ccccc3)c2)n(-c2cccc(CNC(=O)OC(C)(C)C)c2)n1.Cc1cc(C(=O)Nc2cccc(C(CC(N)=O)c3ccccc3)c2)n(-c2cccc(CN)c2)n1.Cl.
What is the InChIKey of 2-[3-(aminomethyl)phenyl]-N-[3-(3-amino-3-oxo-1-phenylpropyl)phenyl]-5-methylpyrazole-3-carboxamide;N-[3-(3-amino-3-oxo-1-phenylpropyl)phenyl]-2-(3-ethylphenyl)-5-methylpyrazole-3-carboxamide;tert-butyl N-[[3-[5-[[3-(2-cyano-1-phenylethyl)phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;methane;hydrochloride?
The InChIKey is SPEBUOFRLHZJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O3.C28H28N4O2.C27H27N5O2.CH4.ClH/c1-22-18-29(37(36-22)27-15-8-10-23(19-27)21-34-31(39)40-32(2,3)4)30(38)35-26-14-9-13-25(20-26)28(16-17-33)24-11-6-5-7-12-24;1-3-20-9-7-14-24(16-20)32-26(15-19(2)31-32)28(34)30-23-13-8-12-22(17-23)25(18-27(29)33)21-10-5-4-6-11-21;1-18-13-25(32(31-18)23-12-5-7-19(14-23)17-28)27(34)30-22-11-6-10-21(15-22)24(16-26(29)33)20-8-3-2-4-9-20;;/h5-15,18-20,28H,16,21H2,1-4H3,(H,34,39)(H,35,38);4-17,25H,3,18H2,1-2H3,(H2,29,33)(H,30,34);2-15,24H,16-17,28H2,1H3,(H2,29,33)(H,30,34);1H4;1H.
What are the key properties of 2-[3-(aminomethyl)phenyl]-N-[3-(3-amino-3-oxo-1-phenylpropyl)phenyl]-5-methylpyrazole-3-carboxamide;N-[3-(3-amino-3-oxo-1-phenylpropyl)phenyl]-2-(3-ethylphenyl)-5-methylpyrazole-3-carboxamide;tert-butyl N-[[3-[5-[[3-(2-cyano-1-phenylethyl)phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;methane;hydrochloride?
2-[3-(aminomethyl)phenyl]-N-[3-(3-amino-3-oxo-1-phenylpropyl)phenyl]-5-methylpyrazole-3-carboxamide;N-[3-(3-amino-3-oxo-1-phenylpropyl)phenyl]-2-(3-ethylphenyl)-5-methylpyrazole-3-carboxamide;tert-butyl N-[[3-[5-[[3-(2-cyano-1-phenylethyl)phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;methane;hydrochloride has a molecular weight of 1494.26 g/mol, XLogP of 16.46, 24 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)phenyl]-N-[3-(3-amino-3-oxo-1-phenylpropyl)phenyl]-5-methylpyrazole-3-carboxamide;N-[3-(3-amino-3-oxo-1-phenylpropyl)phenyl]-2-(3-ethylphenyl)-5-methylpyrazole-3-carboxamide;tert-butyl N-[[3-[5-[[3-(2-cyano-1-phenylethyl)phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;methane;hydrochloride is sourced from PubChem (CID 160936612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).