1-[4-[1-[2-[hydroxy(oxido)amino]phenyl]-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-(4-methoxyphenyl)urea

C24H26N5O4- — CID 163181226

IUPAC1-[4-[1-[2-[hydroxy(oxido)amino]phenyl]-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NC2C=CC(c3c(C)nn(-c4ccccc4N([O-])O)c3C)C2)cc1
InChIInChI=1S/C24H26N5O4/c1-15-23(16(2)28(27-15)21-6-4-5-7-22(21)29(31)32)17-8-9-19(14-17)26-24(30)25-18-10-12-20(33-3)13-11-18/h4-13,17,19,31H,14H2,1-3H3,(H2,25,26,30)/q-1
InChIKeyAJLHYRSCNPJWDO-UHFFFAOYSA-N
MW448.50 g/mol
LogP4.42
Rot. Bonds6

About 1-[4-[1-[2-[hydroxy(oxido)amino]phenyl]-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-(4-methoxyphenyl)urea

1-[4-[1-[2-[hydroxy(oxido)amino]phenyl]-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-(4-methoxyphenyl)urea (PubChem CID 163181226) has the molecular formula C24H26N5O4- and a molecular weight of 448.50 g/mol. Its IUPAC name is 1-[4-[1-[2-[hydroxy(oxido)amino]phenyl]-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[4-[1-[2-[hydroxy(oxido)amino]phenyl]-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-(4-methoxyphenyl)urea
PubChem CID163181226
Molecular FormulaC24H26N5O4-
Molecular Weight448.50 g/mol
Exact Mass448.20
IUPAC Name1-[4-[1-[2-[hydroxy(oxido)amino]phenyl]-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NC2C=CC(c3c(C)nn(-c4ccccc4N([O-])O)c3C)C2)cc1
InChIInChI=1S/C24H26N5O4/c1-15-23(16(2)28(27-15)21-6-4-5-7-22(21)29(31)32)17-8-9-19(14-17)26-24(30)25-18-10-12-20(33-3)13-11-18/h4-13,17,19,31H,14H2,1-3H3,(H2,25,26,30)/q-1
InChIKeyAJLHYRSCNPJWDO-UHFFFAOYSA-N
XLogP4.42
TPSA114.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(1S,4R)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-phenylthiourea
CID 162915360
1-ethyl-3-[(1R,4S)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea
CID 163097026
1-cyclohexyl-3-[(1S,4S)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea
CID 40780414
N-[2-[4-[(1S,4S)-4-[(4-fluorophenyl)methylamino]cyclopent-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenyl]-N-oxidohydroxylamine
CID 163170318
2-[3,5-dimethyl-4-[4-(phenylcarbamothioylamino)cyclopent-2-en-1-yl]pyrazol-1-yl]-N-hydroxybenzeneamine oxide
CID 163141175
3-[[[(1S,4S)-4-[1-[2-[hydroxy(oxido)amino]phenyl]-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]benzonitrile
CID 163148413
[4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-[3-[hydroxy(oxido)amino]phenyl]carbamate
CID 163156208
1-[4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)cyclopent-2-en-1-yl]-3-phenylthiourea
CID 74736473
1-[4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-(2-methylpropyl)thiourea
CID 74451201
N-[4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)cyclopent-2-en-1-yl]acetamide
CID 74734861
[(1S,4R)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(3-fluorophenyl)carbamate
CID 40777690
[4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-methoxyphenyl)carbamate
CID 74734998

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[2-[hydroxy(oxido)amino]phenyl]-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-[4-[1-[2-[hydroxy(oxido)amino]phenyl]-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-(4-methoxyphenyl)urea (CID 163181226) is 1-[4-[1-[2-[hydroxy(oxido)amino]phenyl]-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[4-[1-[2-[hydroxy(oxido)amino]phenyl]-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[4-[1-[2-[hydroxy(oxido)amino]phenyl]-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)NC2C=CC(c3c(C)nn(-c4ccccc4N([O-])O)c3C)C2)cc1.
What is the InChIKey of 1-[4-[1-[2-[hydroxy(oxido)amino]phenyl]-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-(4-methoxyphenyl)urea?
The InChIKey is AJLHYRSCNPJWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N5O4/c1-15-23(16(2)28(27-15)21-6-4-5-7-22(21)29(31)32)17-8-9-19(14-17)26-24(30)25-18-10-12-20(33-3)13-11-18/h4-13,17,19,31H,14H2,1-3H3,(H2,25,26,30)/q-1.
What are the key properties of 1-[4-[1-[2-[hydroxy(oxido)amino]phenyl]-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-(4-methoxyphenyl)urea?
1-[4-[1-[2-[hydroxy(oxido)amino]phenyl]-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-(4-methoxyphenyl)urea has a molecular weight of 448.50 g/mol, XLogP of 4.42, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[2-[hydroxy(oxido)amino]phenyl]-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 163181226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).