N-[9-[1-(4-aminosulfanylphenyl)-5-(4-methoxyphenyl)pyrazol-3-yl]nonyl]cyclopentanecarboxamide

C31H42N4O2S — CID 163249481

IUPACN-[9-[1-(4-aminosulfanylphenyl)-5-(4-methoxyphenyl)pyrazol-3-yl]nonyl]cyclopentanecarboxamide
SMILESCOc1ccc(-c2cc(CCCCCCCCCNC(=O)C3CCCC3)nn2-c2ccc(SN)cc2)cc1
InChIInChI=1S/C31H42N4O2S/c1-37-28-18-14-24(15-19-28)30-23-26(34-35(30)27-16-20-29(38-32)21-17-27)13-7-5-3-2-4-6-10-22-33-31(36)25-11-8-9-12-25/h14-21,23,25H,2-13,22,32H2,1H3,(H,33,36)
InChIKeyCABDPTRYILIBCF-UHFFFAOYSA-N
MW534.77 g/mol
LogP7.09
Rot. Bonds15

About N-[9-[1-(4-aminosulfanylphenyl)-5-(4-methoxyphenyl)pyrazol-3-yl]nonyl]cyclopentanecarboxamide

N-[9-[1-(4-aminosulfanylphenyl)-5-(4-methoxyphenyl)pyrazol-3-yl]nonyl]cyclopentanecarboxamide (PubChem CID 163249481) has the molecular formula C31H42N4O2S and a molecular weight of 534.77 g/mol. Its IUPAC name is N-[9-[1-(4-aminosulfanylphenyl)-5-(4-methoxyphenyl)pyrazol-3-yl]nonyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[9-[1-(4-aminosulfanylphenyl)-5-(4-methoxyphenyl)pyrazol-3-yl]nonyl]cyclopentanecarboxamide
PubChem CID163249481
Molecular FormulaC31H42N4O2S
Molecular Weight534.77 g/mol
Exact Mass534.30
IUPAC NameN-[9-[1-(4-aminosulfanylphenyl)-5-(4-methoxyphenyl)pyrazol-3-yl]nonyl]cyclopentanecarboxamide
SMILESCOc1ccc(-c2cc(CCCCCCCCCNC(=O)C3CCCC3)nn2-c2ccc(SN)cc2)cc1
InChIInChI=1S/C31H42N4O2S/c1-37-28-18-14-24(15-19-28)30-23-26(34-35(30)27-16-20-29(38-32)21-17-27)13-7-5-3-2-4-6-10-22-33-31(36)25-11-8-9-12-25/h14-21,23,25H,2-13,22,32H2,1H3,(H,33,36)
InChIKeyCABDPTRYILIBCF-UHFFFAOYSA-N
XLogP7.09
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.77
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[7-[[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]heptyl]cyclopentanecarboxamide
CID 163249475
2-[3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propyl-ethylamino]-2-oxoacetic acid
CID 67867260
S-[4-[5-(4-aminophenyl)-3-(3-methylbutyl)pyrazol-1-yl]phenyl]thiohydroxylamine
CID 177190553
ethyl 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanoate
CID 11222871
[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]methanamine
CID 82072095
tert-butyl N-[2-[4-[3-(cyclopropanecarbonyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethyl]carbamate
CID 58806761
[5-[4-(2-aminoethoxy)phenyl]-1-(4-methoxyphenyl)pyrazol-3-yl]-cyclopropylmethanone
CID 58806793
N-[4-(3-methoxyphenyl)butyl]cyclobutanecarboxamide
CID 22922635
2-[1-(3,4-dimethylphenyl)-5-(4-methoxyphenyl)pyrazol-3-yl]ethanamine
CID 82071889
[1-(4-chlorophenyl)-5-(4-methoxyphenyl)pyrazol-3-yl]methanamine
CID 82071935
N-[3-[[amino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propyl]cyclobutanecarboxamide
CID 111752348
N-[3-(7-methoxynaphthalen-1-yl)propyl]cyclopentanecarboxamide
CID 19086062

Frequently Asked Questions

What is the IUPAC name of N-[9-[1-(4-aminosulfanylphenyl)-5-(4-methoxyphenyl)pyrazol-3-yl]nonyl]cyclopentanecarboxamide?
The IUPAC name of N-[9-[1-(4-aminosulfanylphenyl)-5-(4-methoxyphenyl)pyrazol-3-yl]nonyl]cyclopentanecarboxamide (CID 163249481) is N-[9-[1-(4-aminosulfanylphenyl)-5-(4-methoxyphenyl)pyrazol-3-yl]nonyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[9-[1-(4-aminosulfanylphenyl)-5-(4-methoxyphenyl)pyrazol-3-yl]nonyl]cyclopentanecarboxamide?
The canonical SMILES for N-[9-[1-(4-aminosulfanylphenyl)-5-(4-methoxyphenyl)pyrazol-3-yl]nonyl]cyclopentanecarboxamide is COc1ccc(-c2cc(CCCCCCCCCNC(=O)C3CCCC3)nn2-c2ccc(SN)cc2)cc1.
What is the InChIKey of N-[9-[1-(4-aminosulfanylphenyl)-5-(4-methoxyphenyl)pyrazol-3-yl]nonyl]cyclopentanecarboxamide?
The InChIKey is CABDPTRYILIBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O2S/c1-37-28-18-14-24(15-19-28)30-23-26(34-35(30)27-16-20-29(38-32)21-17-27)13-7-5-3-2-4-6-10-22-33-31(36)25-11-8-9-12-25/h14-21,23,25H,2-13,22,32H2,1H3,(H,33,36).
What are the key properties of N-[9-[1-(4-aminosulfanylphenyl)-5-(4-methoxyphenyl)pyrazol-3-yl]nonyl]cyclopentanecarboxamide?
N-[9-[1-(4-aminosulfanylphenyl)-5-(4-methoxyphenyl)pyrazol-3-yl]nonyl]cyclopentanecarboxamide has a molecular weight of 534.77 g/mol, XLogP of 7.09, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[1-(4-aminosulfanylphenyl)-5-(4-methoxyphenyl)pyrazol-3-yl]nonyl]cyclopentanecarboxamide is sourced from PubChem (CID 163249481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).