1-[1-(2-chlorophenyl)pyrazol-4-yl]-3-(4-cyanophenyl)urea

C17H12ClN5O — CID 86895935

IUPAC1-[1-(2-chlorophenyl)pyrazol-4-yl]-3-(4-cyanophenyl)urea
SMILESN#Cc1ccc(NC(=O)Nc2cnn(-c3ccccc3Cl)c2)cc1
InChIInChI=1S/C17H12ClN5O/c18-15-3-1-2-4-16(15)23-11-14(10-20-23)22-17(24)21-13-7-5-12(9-19)6-8-13/h1-8,10-11H,(H2,21,22,24)
InChIKeyABASTDYGDZCING-UHFFFAOYSA-N
MW337.77 g/mol
LogP4.04
Rot. Bonds3

About 1-[1-(2-chlorophenyl)pyrazol-4-yl]-3-(4-cyanophenyl)urea

1-[1-(2-chlorophenyl)pyrazol-4-yl]-3-(4-cyanophenyl)urea (PubChem CID 86895935) has the molecular formula C17H12ClN5O and a molecular weight of 337.77 g/mol. Its IUPAC name is 1-[1-(2-chlorophenyl)pyrazol-4-yl]-3-(4-cyanophenyl)urea.

Molecular Properties

Compound Name1-[1-(2-chlorophenyl)pyrazol-4-yl]-3-(4-cyanophenyl)urea
PubChem CID86895935
Molecular FormulaC17H12ClN5O
Molecular Weight337.77 g/mol
Exact Mass337.07
IUPAC Name1-[1-(2-chlorophenyl)pyrazol-4-yl]-3-(4-cyanophenyl)urea
SMILESN#Cc1ccc(NC(=O)Nc2cnn(-c3ccccc3Cl)c2)cc1
InChIInChI=1S/C17H12ClN5O/c18-15-3-1-2-4-16(15)23-11-14(10-20-23)22-17(24)21-13-7-5-12(9-19)6-8-13/h1-8,10-11H,(H2,21,22,24)
InChIKeyABASTDYGDZCING-UHFFFAOYSA-N
XLogP4.04
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.77
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-chlorophenyl)pyrazol-4-yl]-3-(4-cyanophenyl)urea?
The IUPAC name of 1-[1-(2-chlorophenyl)pyrazol-4-yl]-3-(4-cyanophenyl)urea (CID 86895935) is 1-[1-(2-chlorophenyl)pyrazol-4-yl]-3-(4-cyanophenyl)urea.
What is the SMILES notation for 1-[1-(2-chlorophenyl)pyrazol-4-yl]-3-(4-cyanophenyl)urea?
The canonical SMILES for 1-[1-(2-chlorophenyl)pyrazol-4-yl]-3-(4-cyanophenyl)urea is N#Cc1ccc(NC(=O)Nc2cnn(-c3ccccc3Cl)c2)cc1.
What is the InChIKey of 1-[1-(2-chlorophenyl)pyrazol-4-yl]-3-(4-cyanophenyl)urea?
The InChIKey is ABASTDYGDZCING-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN5O/c18-15-3-1-2-4-16(15)23-11-14(10-20-23)22-17(24)21-13-7-5-12(9-19)6-8-13/h1-8,10-11H,(H2,21,22,24).
What are the key properties of 1-[1-(2-chlorophenyl)pyrazol-4-yl]-3-(4-cyanophenyl)urea?
1-[1-(2-chlorophenyl)pyrazol-4-yl]-3-(4-cyanophenyl)urea has a molecular weight of 337.77 g/mol, XLogP of 4.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-chlorophenyl)pyrazol-4-yl]-3-(4-cyanophenyl)urea is sourced from PubChem (CID 86895935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).