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

C17H12ClF3N4O — CID 2809257

IUPAC1-(3-chlorophenyl)-3-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea
SMILESO=C(Nc1ccc(-n2ccc(C(F)(F)F)n2)cc1)Nc1cccc(Cl)c1
InChIInChI=1S/C17H12ClF3N4O/c18-11-2-1-3-13(10-11)23-16(26)22-12-4-6-14(7-5-12)25-9-8-15(24-25)17(19,20)21/h1-10H,(H2,22,23,26)
InChIKeyOHCVLHYUPGJNIG-UHFFFAOYSA-N
MW380.76 g/mol
LogP5.19
Rot. Bonds3

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

1-(3-chlorophenyl)-3-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea (PubChem CID 2809257) has the molecular formula C17H12ClF3N4O and a molecular weight of 380.76 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea
PubChem CID2809257
Molecular FormulaC17H12ClF3N4O
Molecular Weight380.76 g/mol
Exact Mass380.07
IUPAC Name1-(3-chlorophenyl)-3-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea
SMILESO=C(Nc1ccc(-n2ccc(C(F)(F)F)n2)cc1)Nc1cccc(Cl)c1
InChIInChI=1S/C17H12ClF3N4O/c18-11-2-1-3-13(10-11)23-16(26)22-12-4-6-14(7-5-12)25-9-8-15(24-25)17(19,20)21/h1-10H,(H2,22,23,26)
InChIKeyOHCVLHYUPGJNIG-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-(3-chlorophenyl)-3-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea (CID 2809257) is 1-(3-chlorophenyl)-3-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea is O=C(Nc1ccc(-n2ccc(C(F)(F)F)n2)cc1)Nc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea?
The InChIKey is OHCVLHYUPGJNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N4O/c18-11-2-1-3-13(10-11)23-16(26)22-12-4-6-14(7-5-12)25-9-8-15(24-25)17(19,20)21/h1-10H,(H2,22,23,26).
What are the key properties of 1-(3-chlorophenyl)-3-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea?
1-(3-chlorophenyl)-3-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea 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-(3-chlorophenyl)-3-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea is sourced from PubChem (CID 2809257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).