1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[3-cyclopropyl-1-(4-methylphenyl)propyl]phenyl]ethanone;2-[3-[(cyclopropylmethylamino)-(4-methylphenyl)methyl]phenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone;2-[3-[(cyclopropylmethylamino)-(4-methylphenyl)methyl]phenyl]-1-[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]ethanone;molecular nitrogen;hydrochloride

C95H104ClN11O3 — CID 157241266

IUPAC1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[3-cyclopropyl-1-(4-methylphenyl)propyl]phenyl]ethanone;2-[3-[(cyclopropylmethylamino)-(4-methylphenyl)methyl]phenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone;2-[3-[(cyclopropylmethylamino)-(4-methylphenyl)methyl]phenyl]-1-[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]ethanone;molecular nitrogen;hydrochloride
SMILESCCc1cccc(-n2nc(C)cc2C(=O)Cc2cccc(C(NCC3CC3)c3ccc(C)cc3)c2)c1.Cc1ccc(C(CCC2CC2)c2cccc(CC(=O)c3cc(C)nn3-c3cccc(CN)c3)c2)cc1.Cc1ccc(C(NCC2CC2)c2cccc(CC(=O)c3cc(C)nn3-c3cccc(C)c3)c2)cc1.Cl.N#N
InChIInChI=1S/2C32H35N3O.C31H33N3O.ClH.N2/c1-22-9-14-27(15-10-22)30(16-13-24-11-12-24)28-7-3-5-25(18-28)20-32(36)31-17-23(2)34-35(31)29-8-4-6-26(19-29)21-33;1-4-24-7-6-10-29(19-24)35-30(17-23(3)34-35)31(36)20-26-8-5-9-28(18-26)32(33-21-25-13-14-25)27-15-11-22(2)12-16-27;1-21-10-14-26(15-11-21)31(32-20-24-12-13-24)27-8-5-7-25(18-27)19-30(35)29-17-23(3)33-34(29)28-9-4-6-22(2)16-28;;1-2/h3-10,14-15,17-19,24,30H,11-13,16,20-21,33H2,1-2H3;5-12,15-19,25,32-33H,4,13-14,20-21H2,1-3H3;4-11,14-18,24,31-32H,12-13,19-20H2,1-3H3;1H;
InChIKeyBPFNSNJAXIQROM-UHFFFAOYSA-N
MW1483.40 g/mol
LogP20.03
Rot. Bonds29

About 1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[3-cyclopropyl-1-(4-methylphenyl)propyl]phenyl]ethanone;2-[3-[(cyclopropylmethylamino)-(4-methylphenyl)methyl]phenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone;2-[3-[(cyclopropylmethylamino)-(4-methylphenyl)methyl]phenyl]-1-[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]ethanone;molecular nitrogen;hydrochloride

1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[3-cyclopropyl-1-(4-methylphenyl)propyl]phenyl]ethanone;2-[3-[(cyclopropylmethylamino)-(4-methylphenyl)methyl]phenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone;2-[3-[(cyclopropylmethylamino)-(4-methylphenyl)methyl]phenyl]-1-[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]ethanone;molecular nitrogen;hydrochloride (PubChem CID 157241266) has the molecular formula C95H104ClN11O3 and a molecular weight of 1483.40 g/mol. Its IUPAC name is 1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[3-cyclopropyl-1-(4-methylphenyl)propyl]phenyl]ethanone;2-[3-[(cyclopropylmethylamino)-(4-methylphenyl)methyl]phenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone;2-[3-[(cyclopropylmethylamino)-(4-methylphenyl)methyl]phenyl]-1-[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]ethanone;molecular nitrogen;hydrochloride.

Molecular Properties

Compound Name1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[3-cyclopropyl-1-(4-methylphenyl)propyl]phenyl]ethanone;2-[3-[(cyclopropylmethylamino)-(4-methylphenyl)methyl]phenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone;2-[3-[(cyclopropylmethylamino)-(4-methylphenyl)methyl]phenyl]-1-[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]ethanone;molecular nitrogen;hydrochloride
PubChem CID157241266
Molecular FormulaC95H104ClN11O3
Molecular Weight1483.40 g/mol
Exact Mass1481.80
IUPAC Name1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[3-cyclopropyl-1-(4-methylphenyl)propyl]phenyl]ethanone;2-[3-[(cyclopropylmethylamino)-(4-methylphenyl)methyl]phenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone;2-[3-[(cyclopropylmethylamino)-(4-methylphenyl)methyl]phenyl]-1-[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]ethanone;molecular nitrogen;hydrochloride
SMILESCCc1cccc(-n2nc(C)cc2C(=O)Cc2cccc(C(NCC3CC3)c3ccc(C)cc3)c2)c1.Cc1ccc(C(CCC2CC2)c2cccc(CC(=O)c3cc(C)nn3-c3cccc(CN)c3)c2)cc1.Cc1ccc(C(NCC2CC2)c2cccc(CC(=O)c3cc(C)nn3-c3cccc(C)c3)c2)cc1.Cl.N#N
InChIInChI=1S/2C32H35N3O.C31H33N3O.ClH.N2/c1-22-9-14-27(15-10-22)30(16-13-24-11-12-24)28-7-3-5-25(18-28)20-32(36)31-17-23(2)34-35(31)29-8-4-6-26(19-29)21-33;1-4-24-7-6-10-29(19-24)35-30(17-23(3)34-35)31(36)20-26-8-5-9-28(18-26)32(33-21-25-13-14-25)27-15-11-22(2)12-16-27;1-21-10-14-26(15-11-21)31(32-20-24-12-13-24)27-8-5-7-25(18-27)19-30(35)29-17-23(3)33-34(29)28-9-4-6-22(2)16-28;;1-2/h3-10,14-15,17-19,24,30H,11-13,16,20-21,33H2,1-2H3;5-12,15-19,25,32-33H,4,13-14,20-21H2,1-3H3;4-11,14-18,24,31-32H,12-13,19-20H2,1-3H3;1H;
InChIKeyBPFNSNJAXIQROM-UHFFFAOYSA-N
XLogP20.03
TPSA202.33 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds29
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001483.40
LogP ≤ 520.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Azo_group', 'substructure': 'N/A'}

Analyze 1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[3-cyclopropyl-1-(4-methylphenyl)propyl]phenyl]ethanone;2-[3-[(cyclopropylmethylamino)-(4-methylphenyl)methyl]phenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone;2-[3-[(cyclopropylmethylamino)-(4-methylphenyl)methyl]phenyl]-1-[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]ethanone;molecular nitrogen;hydrochloride with MolForge

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Related Compounds

1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[3-cyclopropyl-1-(4-methylphenyl)propyl]phenyl]ethanone
CID 157241269
2-[3-[(4-chlorophenyl)-(cyclopropylmethylamino)methyl]phenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone
CID 157465490
N-[4-[[3-[2-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-oxoethyl]phenyl]-(cyclopropylmethylamino)methyl]phenyl]acetamide
CID 158093095
N-[4-[(cyclopropylmethylamino)-[3-[2-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]-2-oxoethyl]phenyl]methyl]phenyl]acetamide
CID 158093096
1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[(cyclopropylmethylamino)-(2,4-dichlorophenyl)methyl]phenyl]ethanone
CID 158166063
1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[(cyclopropylmethylamino)-(2-methylphenyl)methyl]phenyl]ethanone
CID 159012323
1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[(cyclopropylmethylamino)-naphthalen-1-ylmethyl]phenyl]ethanone
CID 159442038
2-[3-[(cyclopropylmethylamino)-naphthalen-1-ylmethyl]phenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone
CID 159442039
2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(4-methylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 126681418
2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 126681410
N'-(2-aminoethyl)ethane-1,2-diamine;1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[(cyclopropylmethylamino)-(4-phenylmethoxyphenyl)methyl]phenyl]ethanone;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-[3-[(cyclopropylmethylamino)-(4-phenylmethoxyphenyl)methyl]phenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone;2-[3-[(cyclopropylmethylamino)-(4-phenylmethoxyphenyl)methyl]phenyl]-1-[2-(3-isocyanophenyl)-5-methylpyrazol-3-yl]ethanone;hydrochloride
CID 158422689
tert-butyl N-[4-[(cyclopropylmethylamino)-[3-[2-[5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazol-3-yl]-2-oxoethyl]phenyl]methyl]phenyl]carbamate
CID 157122657

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[3-cyclopropyl-1-(4-methylphenyl)propyl]phenyl]ethanone;2-[3-[(cyclopropylmethylamino)-(4-methylphenyl)methyl]phenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone;2-[3-[(cyclopropylmethylamino)-(4-methylphenyl)methyl]phenyl]-1-[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]ethanone;molecular nitrogen;hydrochloride?
The IUPAC name of 1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[3-cyclopropyl-1-(4-methylphenyl)propyl]phenyl]ethanone;2-[3-[(cyclopropylmethylamino)-(4-methylphenyl)methyl]phenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone;2-[3-[(cyclopropylmethylamino)-(4-methylphenyl)methyl]phenyl]-1-[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]ethanone;molecular nitrogen;hydrochloride (CID 157241266) is 1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[3-cyclopropyl-1-(4-methylphenyl)propyl]phenyl]ethanone;2-[3-[(cyclopropylmethylamino)-(4-methylphenyl)methyl]phenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone;2-[3-[(cyclopropylmethylamino)-(4-methylphenyl)methyl]phenyl]-1-[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]ethanone;molecular nitrogen;hydrochloride.
What is the SMILES notation for 1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[3-cyclopropyl-1-(4-methylphenyl)propyl]phenyl]ethanone;2-[3-[(cyclopropylmethylamino)-(4-methylphenyl)methyl]phenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone;2-[3-[(cyclopropylmethylamino)-(4-methylphenyl)methyl]phenyl]-1-[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]ethanone;molecular nitrogen;hydrochloride?
The canonical SMILES for 1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[3-cyclopropyl-1-(4-methylphenyl)propyl]phenyl]ethanone;2-[3-[(cyclopropylmethylamino)-(4-methylphenyl)methyl]phenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone;2-[3-[(cyclopropylmethylamino)-(4-methylphenyl)methyl]phenyl]-1-[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]ethanone;molecular nitrogen;hydrochloride is CCc1cccc(-n2nc(C)cc2C(=O)Cc2cccc(C(NCC3CC3)c3ccc(C)cc3)c2)c1.Cc1ccc(C(CCC2CC2)c2cccc(CC(=O)c3cc(C)nn3-c3cccc(CN)c3)c2)cc1.Cc1ccc(C(NCC2CC2)c2cccc(CC(=O)c3cc(C)nn3-c3cccc(C)c3)c2)cc1.Cl.N#N.
What is the InChIKey of 1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[3-cyclopropyl-1-(4-methylphenyl)propyl]phenyl]ethanone;2-[3-[(cyclopropylmethylamino)-(4-methylphenyl)methyl]phenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone;2-[3-[(cyclopropylmethylamino)-(4-methylphenyl)methyl]phenyl]-1-[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]ethanone;molecular nitrogen;hydrochloride?
The InChIKey is BPFNSNJAXIQROM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C32H35N3O.C31H33N3O.ClH.N2/c1-22-9-14-27(15-10-22)30(16-13-24-11-12-24)28-7-3-5-25(18-28)20-32(36)31-17-23(2)34-35(31)29-8-4-6-26(19-29)21-33;1-4-24-7-6-10-29(19-24)35-30(17-23(3)34-35)31(36)20-26-8-5-9-28(18-26)32(33-21-25-13-14-25)27-15-11-22(2)12-16-27;1-21-10-14-26(15-11-21)31(32-20-24-12-13-24)27-8-5-7-25(18-27)19-30(35)29-17-23(3)33-34(29)28-9-4-6-22(2)16-28;;1-2/h3-10,14-15,17-19,24,30H,11-13,16,20-21,33H2,1-2H3;5-12,15-19,25,32-33H,4,13-14,20-21H2,1-3H3;4-11,14-18,24,31-32H,12-13,19-20H2,1-3H3;1H;.
What are the key properties of 1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[3-cyclopropyl-1-(4-methylphenyl)propyl]phenyl]ethanone;2-[3-[(cyclopropylmethylamino)-(4-methylphenyl)methyl]phenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone;2-[3-[(cyclopropylmethylamino)-(4-methylphenyl)methyl]phenyl]-1-[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]ethanone;molecular nitrogen;hydrochloride?
1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[3-cyclopropyl-1-(4-methylphenyl)propyl]phenyl]ethanone;2-[3-[(cyclopropylmethylamino)-(4-methylphenyl)methyl]phenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone;2-[3-[(cyclopropylmethylamino)-(4-methylphenyl)methyl]phenyl]-1-[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]ethanone;molecular nitrogen;hydrochloride has a molecular weight of 1483.40 g/mol, XLogP of 20.03, 29 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[3-cyclopropyl-1-(4-methylphenyl)propyl]phenyl]ethanone;2-[3-[(cyclopropylmethylamino)-(4-methylphenyl)methyl]phenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone;2-[3-[(cyclopropylmethylamino)-(4-methylphenyl)methyl]phenyl]-1-[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]ethanone;molecular nitrogen;hydrochloride is sourced from PubChem (CID 157241266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).