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

C18H14ClF3N4O — CID 19447776

IUPAC1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1cnn(Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C18H14ClF3N4O/c19-14-6-4-12(5-7-14)10-26-11-16(9-23-26)25-17(27)24-15-3-1-2-13(8-15)18(20,21)22/h1-9,11H,10H2,(H2,24,25,27)
InChIKeyNIGOTNOGOCAUAD-UHFFFAOYSA-N
MW394.78 g/mol
LogP5.25
Rot. Bonds4

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

1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 19447776) has the molecular formula C18H14ClF3N4O and a molecular weight of 394.78 g/mol. Its IUPAC name is 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID19447776
Molecular FormulaC18H14ClF3N4O
Molecular Weight394.78 g/mol
Exact Mass394.08
IUPAC Name1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1cnn(Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C18H14ClF3N4O/c19-14-6-4-12(5-7-14)10-26-11-16(9-23-26)25-17(27)24-15-3-1-2-13(8-15)18(20,21)22/h1-9,11H,10H2,(H2,24,25,27)
InChIKeyNIGOTNOGOCAUAD-UHFFFAOYSA-N
XLogP5.25
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.78
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 19447957
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 19676751
1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 19447936
4-chloro-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide
CID 19346964
1-[1-(methoxymethyl)pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 19449693
1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 19449749
2,4-dichloro-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide
CID 19346965
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea
CID 19344361
2,2,2-trifluoro-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetamide
CID 19346859
1-(3-chloro-4-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]urea
CID 25237620
2-(4-chlorophenyl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]cyclopropane-1-carboxamide
CID 19346838
1-(1-methylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 47264322

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 19447776) is 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)Nc1cnn(Cc2ccc(Cl)cc2)c1.
What is the InChIKey of 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is NIGOTNOGOCAUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N4O/c19-14-6-4-12(5-7-14)10-26-11-16(9-23-26)25-17(27)24-15-3-1-2-13(8-15)18(20,21)22/h1-9,11H,10H2,(H2,24,25,27).
What are the key properties of 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 394.78 g/mol, XLogP of 5.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 19447776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).