N'-(2-aminoethyl)ethane-1,2-diamine;2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(4-sulfamoylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide;N-[3-[(cyclopropylmethylamino)-(4-sulfamoylphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide

C62H73N15O6S2 — CID 159234414

IUPACN'-(2-aminoethyl)ethane-1,2-diamine;2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(4-sulfamoylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide;N-[3-[(cyclopropylmethylamino)-(4-sulfamoylphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(C(NCC3CC3)c3ccc(S(N)(=O)=O)cc3)c2)n(-c2cccc(CN)c2)n1.NCCNCCN.[C-]#[N+]c1cccc(-n2nc(C)cc2C(=O)Nc2cccc(C(NCC3CC3)c3ccc(S(N)(=O)=O)cc3)c2)c1
InChIInChI=1S/C29H28N6O3S.C29H32N6O3S.C4H13N3/c1-19-15-27(35(34-19)25-8-4-6-23(17-25)31-2)29(36)33-24-7-3-5-22(16-24)28(32-18-20-9-10-20)21-11-13-26(14-12-21)39(30,37)38;1-19-14-27(35(34-19)25-7-2-4-21(15-25)17-30)29(36)33-24-6-3-5-23(16-24)28(32-18-20-8-9-20)22-10-12-26(13-11-22)39(31,37)38;5-1-3-7-4-2-6/h3-8,11-17,20,28,32H,9-10,18H2,1H3,(H,33,36)(H2,30,37,38);2-7,10-16,20,28,32H,8-9,17-18,30H2,1H3,(H,33,36)(H2,31,37,38);7H,1-6H2
InChIKeyKTHIKGKRVLQGLC-UHFFFAOYSA-N
MW1188.50 g/mol
LogP6.84
Rot. Bonds23

About N'-(2-aminoethyl)ethane-1,2-diamine;2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(4-sulfamoylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide;N-[3-[(cyclopropylmethylamino)-(4-sulfamoylphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide

N'-(2-aminoethyl)ethane-1,2-diamine;2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(4-sulfamoylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide;N-[3-[(cyclopropylmethylamino)-(4-sulfamoylphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide (PubChem CID 159234414) has the molecular formula C62H73N15O6S2 and a molecular weight of 1188.50 g/mol. Its IUPAC name is N'-(2-aminoethyl)ethane-1,2-diamine;2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(4-sulfamoylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide;N-[3-[(cyclopropylmethylamino)-(4-sulfamoylphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN'-(2-aminoethyl)ethane-1,2-diamine;2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(4-sulfamoylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide;N-[3-[(cyclopropylmethylamino)-(4-sulfamoylphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide
PubChem CID159234414
Molecular FormulaC62H73N15O6S2
Molecular Weight1188.50 g/mol
Exact Mass1187.53
IUPAC NameN'-(2-aminoethyl)ethane-1,2-diamine;2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(4-sulfamoylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide;N-[3-[(cyclopropylmethylamino)-(4-sulfamoylphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(C(NCC3CC3)c3ccc(S(N)(=O)=O)cc3)c2)n(-c2cccc(CN)c2)n1.NCCNCCN.[C-]#[N+]c1cccc(-n2nc(C)cc2C(=O)Nc2cccc(C(NCC3CC3)c3ccc(S(N)(=O)=O)cc3)c2)c1
InChIInChI=1S/C29H28N6O3S.C29H32N6O3S.C4H13N3/c1-19-15-27(35(34-19)25-8-4-6-23(17-25)31-2)29(36)33-24-7-3-5-22(16-24)28(32-18-20-9-10-20)21-11-13-26(14-12-21)39(30,37)38;1-19-14-27(35(34-19)25-7-2-4-21(15-25)17-30)29(36)33-24-6-3-5-23(16-24)28(32-18-20-8-9-20)22-10-12-26(13-11-22)39(31,37)38;5-1-3-7-4-2-6/h3-8,11-17,20,28,32H,9-10,18H2,1H3,(H,33,36)(H2,30,37,38);2-7,10-16,20,28,32H,8-9,17-18,30H2,1H3,(H,33,36)(H2,31,37,38);7H,1-6H2
InChIKeyKTHIKGKRVLQGLC-UHFFFAOYSA-N
XLogP6.84
TPSA332.67 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds23
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001188.50
LogP ≤ 56.84
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze N'-(2-aminoethyl)ethane-1,2-diamine;2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(4-sulfamoylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide;N-[3-[(cyclopropylmethylamino)-(4-sulfamoylphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide with MolForge

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Related Compounds

2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(4-methylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 126681418
N-[3-[(4-acetamidophenyl)-(cyclopropylmethylamino)methyl]phenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 161159116
N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide
CID 158160152
2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 126681410
2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-phenylmethoxyphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 126681626
2-[3-(aminomethyl)phenyl]-N-[3-[(10-chloroanthracen-9-yl)-(cyclopropylmethylamino)methyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 126681647
1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(4-hydroxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 118355747
1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-methylsulfonylphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 126665780
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
2-[3-(aminomethyl)phenyl]-5-methyl-N-[3-[(pentylamino)-phenylmethyl]phenyl]pyrazole-3-carboxamide
CID 126681702
2-[3-[(cyclopropylmethylamino)-(4-methoxyphenyl)methyl]phenyl]-1-[2-(3-isocyanophenyl)-5-methylpyrazol-3-yl]ethanone
CID 158048420
CID 161304596
CID 161304596

Frequently Asked Questions

What is the IUPAC name of N'-(2-aminoethyl)ethane-1,2-diamine;2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(4-sulfamoylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide;N-[3-[(cyclopropylmethylamino)-(4-sulfamoylphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide?
The IUPAC name of N'-(2-aminoethyl)ethane-1,2-diamine;2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(4-sulfamoylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide;N-[3-[(cyclopropylmethylamino)-(4-sulfamoylphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide (CID 159234414) is N'-(2-aminoethyl)ethane-1,2-diamine;2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(4-sulfamoylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide;N-[3-[(cyclopropylmethylamino)-(4-sulfamoylphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N'-(2-aminoethyl)ethane-1,2-diamine;2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(4-sulfamoylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide;N-[3-[(cyclopropylmethylamino)-(4-sulfamoylphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N'-(2-aminoethyl)ethane-1,2-diamine;2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(4-sulfamoylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide;N-[3-[(cyclopropylmethylamino)-(4-sulfamoylphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide is Cc1cc(C(=O)Nc2cccc(C(NCC3CC3)c3ccc(S(N)(=O)=O)cc3)c2)n(-c2cccc(CN)c2)n1.NCCNCCN.[C-]#[N+]c1cccc(-n2nc(C)cc2C(=O)Nc2cccc(C(NCC3CC3)c3ccc(S(N)(=O)=O)cc3)c2)c1.
What is the InChIKey of N'-(2-aminoethyl)ethane-1,2-diamine;2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(4-sulfamoylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide;N-[3-[(cyclopropylmethylamino)-(4-sulfamoylphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide?
The InChIKey is KTHIKGKRVLQGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O3S.C29H32N6O3S.C4H13N3/c1-19-15-27(35(34-19)25-8-4-6-23(17-25)31-2)29(36)33-24-7-3-5-22(16-24)28(32-18-20-9-10-20)21-11-13-26(14-12-21)39(30,37)38;1-19-14-27(35(34-19)25-7-2-4-21(15-25)17-30)29(36)33-24-6-3-5-23(16-24)28(32-18-20-8-9-20)22-10-12-26(13-11-22)39(31,37)38;5-1-3-7-4-2-6/h3-8,11-17,20,28,32H,9-10,18H2,1H3,(H,33,36)(H2,30,37,38);2-7,10-16,20,28,32H,8-9,17-18,30H2,1H3,(H,33,36)(H2,31,37,38);7H,1-6H2.
What are the key properties of N'-(2-aminoethyl)ethane-1,2-diamine;2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(4-sulfamoylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide;N-[3-[(cyclopropylmethylamino)-(4-sulfamoylphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide?
N'-(2-aminoethyl)ethane-1,2-diamine;2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(4-sulfamoylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide;N-[3-[(cyclopropylmethylamino)-(4-sulfamoylphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide has a molecular weight of 1188.50 g/mol, XLogP of 6.84, 23 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-aminoethyl)ethane-1,2-diamine;2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(4-sulfamoylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide;N-[3-[(cyclopropylmethylamino)-(4-sulfamoylphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 159234414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).