1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea

C18H13ClF4N4O — CID 2171760

IUPAC1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1ccn(Cc2c(F)cccc2Cl)n1
InChIInChI=1S/C18H13ClF4N4O/c19-14-5-2-6-15(20)13(14)10-27-8-7-16(26-27)25-17(28)24-12-4-1-3-11(9-12)18(21,22)23/h1-9H,10H2,(H2,24,25,26,28)
InChIKeyPAYWFUDRGXTGQZ-UHFFFAOYSA-N
MW412.77 g/mol
LogP5.39
Rot. Bonds4

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

1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 2171760) has the molecular formula C18H13ClF4N4O and a molecular weight of 412.77 g/mol. Its IUPAC name is 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID2171760
Molecular FormulaC18H13ClF4N4O
Molecular Weight412.77 g/mol
Exact Mass412.07
IUPAC Name1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1ccn(Cc2c(F)cccc2Cl)n1
InChIInChI=1S/C18H13ClF4N4O/c19-14-5-2-6-15(20)13(14)10-27-8-7-16(26-27)25-17(28)24-12-4-1-3-11(9-12)18(21,22)23/h1-9H,10H2,(H2,24,25,26,28)
InChIKeyPAYWFUDRGXTGQZ-UHFFFAOYSA-N
XLogP5.39
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.77
LogP ≤ 55.39
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-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 2171760) is 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccn(Cc2c(F)cccc2Cl)n1.
What is the InChIKey of 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is PAYWFUDRGXTGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF4N4O/c19-14-5-2-6-15(20)13(14)10-27-8-7-16(26-27)25-17(28)24-12-4-1-3-11(9-12)18(21,22)23/h1-9H,10H2,(H2,24,25,26,28).
What are the key properties of 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 412.77 g/mol, XLogP of 5.39, 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-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 2171760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).