1-[5-amino-1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]-3-(2-phenoxyethyl)urea

C25H24ClN5O2 — CID 42685078

IUPAC1-[5-amino-1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]-3-(2-phenoxyethyl)urea
SMILESNc1c(NC(=O)NCCOc2ccccc2)c(-c2ccc(Cl)cc2)nn1Cc1ccccc1
InChIInChI=1S/C25H24ClN5O2/c26-20-13-11-19(12-14-20)22-23(24(27)31(30-22)17-18-7-3-1-4-8-18)29-25(32)28-15-16-33-21-9-5-2-6-10-21/h1-14H,15-17,27H2,(H2,28,29,32)
InChIKeyGIFMCRFKNMSWIP-UHFFFAOYSA-N
MW461.95 g/mol
LogP5.03
Rot. Bonds8

About 1-[5-amino-1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]-3-(2-phenoxyethyl)urea

1-[5-amino-1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]-3-(2-phenoxyethyl)urea (PubChem CID 42685078) has the molecular formula C25H24ClN5O2 and a molecular weight of 461.95 g/mol. Its IUPAC name is 1-[5-amino-1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]-3-(2-phenoxyethyl)urea.

Molecular Properties

Compound Name1-[5-amino-1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]-3-(2-phenoxyethyl)urea
PubChem CID42685078
Molecular FormulaC25H24ClN5O2
Molecular Weight461.95 g/mol
Exact Mass461.16
IUPAC Name1-[5-amino-1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]-3-(2-phenoxyethyl)urea
SMILESNc1c(NC(=O)NCCOc2ccccc2)c(-c2ccc(Cl)cc2)nn1Cc1ccccc1
InChIInChI=1S/C25H24ClN5O2/c26-20-13-11-19(12-14-20)22-23(24(27)31(30-22)17-18-7-3-1-4-8-18)29-25(32)28-15-16-33-21-9-5-2-6-10-21/h1-14H,15-17,27H2,(H2,28,29,32)
InChIKeyGIFMCRFKNMSWIP-UHFFFAOYSA-N
XLogP5.03
TPSA94.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.95
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(5-amino-1-benzyl-3-phenylpyrazol-4-yl)-3-(2-phenoxyethyl)urea
CID 42873129
1-[5-amino-1,3-bis(4-chlorophenyl)pyrazol-4-yl]-3-(2-phenoxyethyl)urea
CID 42685093
1-[5-amino-1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]-3-cyclopropylurea
CID 42685065
1-[5-amino-3-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-3-(2-phenoxyethyl)urea
CID 42685232
1-benzyl-3-(4-chlorophenyl)-4-nitrosopyrazol-5-amine
CID 42873101
1-[2-(4-chlorophenoxy)ethyl]-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]urea
CID 86902399
1-[2-(4-chlorophenoxy)ethyl]-3-(2-chlorophenyl)urea
CID 112970952
1-(5-chloro-2-pyridinyl)-3-(3-phenoxypropyl)urea
CID 108883302
1-(5-chloro-2-hydroxyphenyl)-3-(2-phenoxyethyl)urea
CID 108887027
1-benzylsulfonyl-3-(2-phenoxyethyl)urea
CID 22715531
4-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]-N-(2-phenoxyethyl)benzamide
CID 44763130
1-benzyl-3-(4-chlorophenyl)-N-(2-methoxyethyl)pyrazole-4-carboxamide
CID 51180334

Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]-3-(2-phenoxyethyl)urea?
The IUPAC name of 1-[5-amino-1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]-3-(2-phenoxyethyl)urea (CID 42685078) is 1-[5-amino-1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]-3-(2-phenoxyethyl)urea.
What is the SMILES notation for 1-[5-amino-1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]-3-(2-phenoxyethyl)urea?
The canonical SMILES for 1-[5-amino-1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]-3-(2-phenoxyethyl)urea is Nc1c(NC(=O)NCCOc2ccccc2)c(-c2ccc(Cl)cc2)nn1Cc1ccccc1.
What is the InChIKey of 1-[5-amino-1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]-3-(2-phenoxyethyl)urea?
The InChIKey is GIFMCRFKNMSWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O2/c26-20-13-11-19(12-14-20)22-23(24(27)31(30-22)17-18-7-3-1-4-8-18)29-25(32)28-15-16-33-21-9-5-2-6-10-21/h1-14H,15-17,27H2,(H2,28,29,32).
What are the key properties of 1-[5-amino-1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]-3-(2-phenoxyethyl)urea?
1-[5-amino-1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]-3-(2-phenoxyethyl)urea has a molecular weight of 461.95 g/mol, XLogP of 5.03, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]-3-(2-phenoxyethyl)urea is sourced from PubChem (CID 42685078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).