1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]urea

C18H14ClF3N4O — CID 17264230

IUPAC1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccn(Cc2ccc(Cl)cc2)n1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C18H14ClF3N4O/c19-13-7-5-12(6-8-13)11-26-10-9-16(25-26)24-17(27)23-15-4-2-1-3-14(15)18(20,21)22/h1-10H,11H2,(H2,23,24,25,27)
InChIKeyVHLFSZLDJMBEHA-UHFFFAOYSA-N
MW394.78 g/mol
LogP5.25
Rot. Bonds4

About 1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]urea

1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 17264230) has the molecular formula C18H14ClF3N4O and a molecular weight of 394.78 g/mol. Its IUPAC name is 1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID17264230
Molecular FormulaC18H14ClF3N4O
Molecular Weight394.78 g/mol
Exact Mass394.08
IUPAC Name1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccn(Cc2ccc(Cl)cc2)n1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C18H14ClF3N4O/c19-13-7-5-12(6-8-13)11-26-10-9-16(25-26)24-17(27)23-15-4-2-1-3-14(15)18(20,21)22/h1-10H,11H2,(H2,23,24,25,27)
InChIKeyVHLFSZLDJMBEHA-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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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]urea (CID 17264230) is 1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]urea is O=C(Nc1ccn(Cc2ccc(Cl)cc2)n1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is VHLFSZLDJMBEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N4O/c19-13-7-5-12(6-8-13)11-26-10-9-16(25-26)24-17(27)23-15-4-2-1-3-14(15)18(20,21)22/h1-10H,11H2,(H2,23,24,25,27).
What are the key properties of 1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[2-(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-3-yl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 17264230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).