1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-chlorophenyl)urea

C17H13Cl2FN4O — CID 19405712

IUPAC1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-chlorophenyl)urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1ccn(Cc2c(F)cccc2Cl)n1
InChIInChI=1S/C17H13Cl2FN4O/c18-11-4-6-12(7-5-11)21-17(25)22-16-8-9-24(23-16)10-13-14(19)2-1-3-15(13)20/h1-9H,10H2,(H2,21,22,23,25)
InChIKeyIKZJSERXRJZDOK-UHFFFAOYSA-N
MW379.22 g/mol
LogP5.02
Rot. Bonds4

About 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-chlorophenyl)urea

1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-chlorophenyl)urea (PubChem CID 19405712) has the molecular formula C17H13Cl2FN4O and a molecular weight of 379.22 g/mol. Its IUPAC name is 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-chlorophenyl)urea
PubChem CID19405712
Molecular FormulaC17H13Cl2FN4O
Molecular Weight379.22 g/mol
Exact Mass378.05
IUPAC Name1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-chlorophenyl)urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1ccn(Cc2c(F)cccc2Cl)n1
InChIInChI=1S/C17H13Cl2FN4O/c18-11-4-6-12(7-5-11)21-17(25)22-16-8-9-24(23-16)10-13-14(19)2-1-3-15(13)20/h1-9H,10H2,(H2,21,22,23,25)
InChIKeyIKZJSERXRJZDOK-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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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-chlorophenyl)urea?
The IUPAC name of 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-chlorophenyl)urea (CID 19405712) is 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-chlorophenyl)urea is O=C(Nc1ccc(Cl)cc1)Nc1ccn(Cc2c(F)cccc2Cl)n1.
What is the InChIKey of 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-chlorophenyl)urea?
The InChIKey is IKZJSERXRJZDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2FN4O/c18-11-4-6-12(7-5-11)21-17(25)22-16-8-9-24(23-16)10-13-14(19)2-1-3-15(13)20/h1-9H,10H2,(H2,21,22,23,25).
What are the key properties of 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-chlorophenyl)urea?
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-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-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-chlorophenyl)urea is sourced from PubChem (CID 19405712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).