1-(3-chlorophenyl)-3-[4-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]urea

C17H12ClF3N4O — CID 84565072

IUPAC1-(3-chlorophenyl)-3-[4-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]urea
SMILESO=C(Nc1cccc(Cl)c1)Nc1n[nH]c(C(F)(F)F)c1-c1ccccc1
InChIInChI=1S/C17H12ClF3N4O/c18-11-7-4-8-12(9-11)22-16(26)23-15-13(10-5-2-1-3-6-10)14(24-25-15)17(19,20)21/h1-9H,(H3,22,23,24,25,26)
InChIKeyXIPVPVQWBGCAMY-UHFFFAOYSA-N
MW380.76 g/mol
LogP5.39
Rot. Bonds3

About 1-(3-chlorophenyl)-3-[4-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]urea

1-(3-chlorophenyl)-3-[4-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]urea (PubChem CID 84565072) has the molecular formula C17H12ClF3N4O and a molecular weight of 380.76 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[4-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[4-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]urea
PubChem CID84565072
Molecular FormulaC17H12ClF3N4O
Molecular Weight380.76 g/mol
Exact Mass380.07
IUPAC Name1-(3-chlorophenyl)-3-[4-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]urea
SMILESO=C(Nc1cccc(Cl)c1)Nc1n[nH]c(C(F)(F)F)c1-c1ccccc1
InChIInChI=1S/C17H12ClF3N4O/c18-11-7-4-8-12(9-11)22-16(26)23-15-13(10-5-2-1-3-6-10)14(24-25-15)17(19,20)21/h1-9H,(H3,22,23,24,25,26)
InChIKeyXIPVPVQWBGCAMY-UHFFFAOYSA-N
XLogP5.39
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.76
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzamide
CID 84565036
N-[4-(3-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide
CID 67647047
2-bromo-N-[4-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzamide
CID 84565043
3-methyl-N-[4-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzamide
CID 84565038
N-[4-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]butanamide
CID 84565030
1-[4-(3-chloroanilino)phenyl]-3-phenylurea
CID 112986987
1-(3-chlorophenyl)-3-(1-methyl-5-phenylpyrazol-3-yl)urea
CID 108812972
1-(3-chloro-4-fluorophenyl)-3-(3-chlorophenyl)urea
CID 742623
(E)-3-(3,4-dimethoxyphenyl)-N-[4-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]prop-2-enamide
CID 84565685
1-(3-chlorophenyl)-3-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]urea
CID 21105015
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3-chlorophenyl)urea
CID 46381124
1-(3-chlorophenyl)-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)urea
CID 110874440

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[4-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[4-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]urea (CID 84565072) is 1-(3-chlorophenyl)-3-[4-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[4-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[4-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]urea is O=C(Nc1cccc(Cl)c1)Nc1n[nH]c(C(F)(F)F)c1-c1ccccc1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[4-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]urea?
The InChIKey is XIPVPVQWBGCAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N4O/c18-11-7-4-8-12(9-11)22-16(26)23-15-13(10-5-2-1-3-6-10)14(24-25-15)17(19,20)21/h1-9H,(H3,22,23,24,25,26).
What are the key properties of 1-(3-chlorophenyl)-3-[4-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]urea?
1-(3-chlorophenyl)-3-[4-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]urea has a molecular weight of 380.76 g/mol, XLogP of 5.39, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[4-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]urea is sourced from PubChem (CID 84565072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).