1-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-chlorophenyl)urea

C17H13Cl2FN4O — CID 39853155

IUPAC1-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-chlorophenyl)urea
SMILESO=C(Nc1ccccc1Cl)Nc1nn(Cc2ccccc2F)cc1Cl
InChIInChI=1S/C17H13Cl2FN4O/c18-12-6-2-4-8-15(12)21-17(25)22-16-13(19)10-24(23-16)9-11-5-1-3-7-14(11)20/h1-8,10H,9H2,(H2,21,22,23,25)
InChIKeyKFPPQSXCRMAEIC-UHFFFAOYSA-N
MW379.22 g/mol
LogP5.02
Rot. Bonds4

About 1-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-chlorophenyl)urea

1-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-chlorophenyl)urea (PubChem CID 39853155) has the molecular formula C17H13Cl2FN4O and a molecular weight of 379.22 g/mol. Its IUPAC name is 1-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-chlorophenyl)urea.

Molecular Properties

Compound Name1-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-chlorophenyl)urea
PubChem CID39853155
Molecular FormulaC17H13Cl2FN4O
Molecular Weight379.22 g/mol
Exact Mass378.05
IUPAC Name1-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-chlorophenyl)urea
SMILESO=C(Nc1ccccc1Cl)Nc1nn(Cc2ccccc2F)cc1Cl
InChIInChI=1S/C17H13Cl2FN4O/c18-12-6-2-4-8-15(12)21-17(25)22-16-13(19)10-24(23-16)9-11-5-1-3-7-14(11)20/h1-8,10H,9H2,(H2,21,22,23,25)
InChIKeyKFPPQSXCRMAEIC-UHFFFAOYSA-N
XLogP5.02
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.22
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylurea
CID 19405756
N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-chloro-3-methylpyrazol-1-yl)propanamide
CID 19544172
N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2-(3-methylpyrazol-1-yl)acetamide
CID 19517020
N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3,4-dimethylbenzamide
CID 19409434
N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methylpyrazol-1-yl)propanamide
CID 19559486
N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2-(2-methylphenoxy)acetamide
CID 19409457
N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-(phenoxymethyl)pyrazole-3-carboxamide
CID 19271258
N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanamide
CID 19535289
N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(3,4-dichlorophenyl)-1H-pyrazole-5-carboxamide
CID 19513744
N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-phenylacetamide
CID 19396536
1-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-chlorophenyl)urea
CID 19405820
N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19532035

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-chlorophenyl)urea?
The IUPAC name of 1-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-chlorophenyl)urea (CID 39853155) is 1-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-chlorophenyl)urea.
What is the SMILES notation for 1-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-chlorophenyl)urea?
The canonical SMILES for 1-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-chlorophenyl)urea is O=C(Nc1ccccc1Cl)Nc1nn(Cc2ccccc2F)cc1Cl.
What is the InChIKey of 1-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-chlorophenyl)urea?
The InChIKey is KFPPQSXCRMAEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2FN4O/c18-12-6-2-4-8-15(12)21-17(25)22-16-13(19)10-24(23-16)9-11-5-1-3-7-14(11)20/h1-8,10H,9H2,(H2,21,22,23,25).
What are the key properties of 1-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-chlorophenyl)urea?
1-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-chlorophenyl)urea has a molecular weight of 379.22 g/mol, XLogP of 5.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-chlorophenyl)urea is sourced from PubChem (CID 39853155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).