1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-phenylurea

C17H12ClF3N4O — CID 21104995

IUPAC1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C17H12ClF3N4O/c18-11-6-8-13(9-7-11)25-15(17(19,20)21)14(10-22-25)24-16(26)23-12-4-2-1-3-5-12/h1-10H,(H2,23,24,26)
InChIKeyBTAOYHVVVPWZEJ-UHFFFAOYSA-N
MW380.76 g/mol
LogP5.19
Rot. Bonds3

About 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-phenylurea

1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-phenylurea (PubChem CID 21104995) has the molecular formula C17H12ClF3N4O and a molecular weight of 380.76 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-phenylurea
PubChem CID21104995
Molecular FormulaC17H12ClF3N4O
Molecular Weight380.76 g/mol
Exact Mass380.07
IUPAC Name1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C17H12ClF3N4O/c18-11-6-8-13(9-7-11)25-15(17(19,20)21)14(10-22-25)24-16(26)23-12-4-2-1-3-5-12/h1-10H,(H2,23,24,26)
InChIKeyBTAOYHVVVPWZEJ-UHFFFAOYSA-N
XLogP5.19
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.76
LogP ≤ 55.19
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)-5-(trifluoromethyl)pyrazol-4-yl]-3-phenylurea?
The IUPAC name of 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-phenylurea (CID 21104995) is 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-phenylurea.
What is the SMILES notation for 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-phenylurea?
The canonical SMILES for 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-phenylurea is O=C(Nc1ccccc1)Nc1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F.
What is the InChIKey of 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-phenylurea?
The InChIKey is BTAOYHVVVPWZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N4O/c18-11-6-8-13(9-7-11)25-15(17(19,20)21)14(10-22-25)24-16(26)23-12-4-2-1-3-5-12/h1-10H,(H2,23,24,26).
What are the key properties of 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-phenylurea?
1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-phenylurea has a molecular weight of 380.76 g/mol, XLogP of 5.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-phenylurea is sourced from PubChem (CID 21104995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).