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

C24H21Cl2N5O2 — CID 42685093

IUPAC1-[5-amino-1,3-bis(4-chlorophenyl)pyrazol-4-yl]-3-(2-phenoxyethyl)urea
SMILESNc1c(NC(=O)NCCOc2ccccc2)c(-c2ccc(Cl)cc2)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C24H21Cl2N5O2/c25-17-8-6-16(7-9-17)21-22(23(27)31(30-21)19-12-10-18(26)11-13-19)29-24(32)28-14-15-33-20-4-2-1-3-5-20/h1-13H,14-15,27H2,(H2,28,29,32)
InChIKeyALQPPLRPUQEWHD-UHFFFAOYSA-N
MW482.37 g/mol
LogP5.63
Rot. Bonds7

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

1-[5-amino-1,3-bis(4-chlorophenyl)pyrazol-4-yl]-3-(2-phenoxyethyl)urea (PubChem CID 42685093) has the molecular formula C24H21Cl2N5O2 and a molecular weight of 482.37 g/mol. Its IUPAC name is 1-[5-amino-1,3-bis(4-chlorophenyl)pyrazol-4-yl]-3-(2-phenoxyethyl)urea.

Molecular Properties

Compound Name1-[5-amino-1,3-bis(4-chlorophenyl)pyrazol-4-yl]-3-(2-phenoxyethyl)urea
PubChem CID42685093
Molecular FormulaC24H21Cl2N5O2
Molecular Weight482.37 g/mol
Exact Mass481.11
IUPAC Name1-[5-amino-1,3-bis(4-chlorophenyl)pyrazol-4-yl]-3-(2-phenoxyethyl)urea
SMILESNc1c(NC(=O)NCCOc2ccccc2)c(-c2ccc(Cl)cc2)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C24H21Cl2N5O2/c25-17-8-6-16(7-9-17)21-22(23(27)31(30-21)19-12-10-18(26)11-13-19)29-24(32)28-14-15-33-20-4-2-1-3-5-20/h1-13H,14-15,27H2,(H2,28,29,32)
InChIKeyALQPPLRPUQEWHD-UHFFFAOYSA-N
XLogP5.63
TPSA94.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.37
LogP ≤ 55.63
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-(4-chlorophenyl)pyrazol-4-yl]-3-(2-phenoxyethyl)urea
CID 42685078
1-[5-amino-3-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-3-(2-phenoxyethyl)urea
CID 42685232
1-(5-amino-1-benzyl-3-phenylpyrazol-4-yl)-3-(2-phenoxyethyl)urea
CID 42873129
phenyl N-[5-amino-3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]carbamate
CID 42684862
1-[5-amino-1,3-bis(4-chlorophenyl)pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]urea
CID 42873178
1-[5-amino-1-(4-chlorophenyl)-3-phenylpyrazol-4-yl]-3-cyclopropylurea
CID 42684964
4-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]-N-(2-phenoxyethyl)benzamide
CID 44763130
1-[5-amino-3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3-(cyclopropylmethyl)urea
CID 42685255
3-[5-amino-3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-benzyl-1-methylurea
CID 42685189
N-[5-amino-3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-4-phenylpiperazine-1-carboxamide
CID 42685121
phenyl N-[5-amino-3-(4-chlorophenyl)-1-(2,5-difluorophenyl)pyrazol-4-yl]carbamate
CID 42684864
5-amino-N-[4-[[5-amino-3-(4-chlorophenyl)-1-phenylpyrazole-4-carbonyl]amino]phenyl]-3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxamide
CID 139225071

Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-1,3-bis(4-chlorophenyl)pyrazol-4-yl]-3-(2-phenoxyethyl)urea?
The IUPAC name of 1-[5-amino-1,3-bis(4-chlorophenyl)pyrazol-4-yl]-3-(2-phenoxyethyl)urea (CID 42685093) is 1-[5-amino-1,3-bis(4-chlorophenyl)pyrazol-4-yl]-3-(2-phenoxyethyl)urea.
What is the SMILES notation for 1-[5-amino-1,3-bis(4-chlorophenyl)pyrazol-4-yl]-3-(2-phenoxyethyl)urea?
The canonical SMILES for 1-[5-amino-1,3-bis(4-chlorophenyl)pyrazol-4-yl]-3-(2-phenoxyethyl)urea is Nc1c(NC(=O)NCCOc2ccccc2)c(-c2ccc(Cl)cc2)nn1-c1ccc(Cl)cc1.
What is the InChIKey of 1-[5-amino-1,3-bis(4-chlorophenyl)pyrazol-4-yl]-3-(2-phenoxyethyl)urea?
The InChIKey is ALQPPLRPUQEWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N5O2/c25-17-8-6-16(7-9-17)21-22(23(27)31(30-21)19-12-10-18(26)11-13-19)29-24(32)28-14-15-33-20-4-2-1-3-5-20/h1-13H,14-15,27H2,(H2,28,29,32).
What are the key properties of 1-[5-amino-1,3-bis(4-chlorophenyl)pyrazol-4-yl]-3-(2-phenoxyethyl)urea?
1-[5-amino-1,3-bis(4-chlorophenyl)pyrazol-4-yl]-3-(2-phenoxyethyl)urea has a molecular weight of 482.37 g/mol, XLogP of 5.63, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-1,3-bis(4-chlorophenyl)pyrazol-4-yl]-3-(2-phenoxyethyl)urea is sourced from PubChem (CID 42685093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).