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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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).