1-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea

C18H13ClF4N4O — CID 19407497

IUPAC1-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1nn(Cc2ccc(F)cc2)cc1Cl
InChIInChI=1S/C18H13ClF4N4O/c19-15-10-27(9-11-4-6-13(20)7-5-11)26-16(15)25-17(28)24-14-3-1-2-12(8-14)18(21,22)23/h1-8,10H,9H2,(H2,24,25,26,28)
InChIKeyFLAWQSFOPNXEJO-UHFFFAOYSA-N
MW412.77 g/mol
LogP5.39
Rot. Bonds4

About 1-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 19407497) has the molecular formula C18H13ClF4N4O and a molecular weight of 412.77 g/mol. Its IUPAC name is 1-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID19407497
Molecular FormulaC18H13ClF4N4O
Molecular Weight412.77 g/mol
Exact Mass412.07
IUPAC Name1-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1nn(Cc2ccc(F)cc2)cc1Cl
InChIInChI=1S/C18H13ClF4N4O/c19-15-10-27(9-11-4-6-13(20)7-5-11)26-16(15)25-17(28)24-14-3-1-2-12(8-14)18(21,22)23/h1-8,10H,9H2,(H2,24,25,26,28)
InChIKeyFLAWQSFOPNXEJO-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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Related Compounds

1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 19447776
1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 19447936
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-fluorobenzamide
CID 19409129
1-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-chlorophenyl)urea
CID 19405820
N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(trifluoromethyl)benzamide
CID 19344959
1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 19447957
4-[[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-4-oxobutanoic acid
CID 39853514
1-[1-[(3,4-dichlorophenyl)methyl]-2-oxo-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 1478530
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-iodobenzamide
CID 19409059
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 4173499
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2,5-dimethylbenzamide
CID 19409217
N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(trifluoromethyl)benzamide
CID 19285210

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 19407497) is 1-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)Nc1nn(Cc2ccc(F)cc2)cc1Cl.
What is the InChIKey of 1-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is FLAWQSFOPNXEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF4N4O/c19-15-10-27(9-11-4-6-13(20)7-5-11)26-16(15)25-17(28)24-14-3-1-2-12(8-14)18(21,22)23/h1-8,10H,9H2,(H2,24,25,26,28).
What are the key properties of 1-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-chloro-1-[(4-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-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 19407497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).