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

C18H14ClF3N4O — CID 86344311

IUPAC1-(3-chlorophenyl)-3-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea
SMILESCc1cc(C(F)(F)F)nn1-c1ccc(NC(=O)Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C18H14ClF3N4O/c1-11-9-16(18(20,21)22)25-26(11)15-7-5-13(6-8-15)23-17(27)24-14-4-2-3-12(19)10-14/h2-10H,1H3,(H2,23,24,27)
InChIKeySPJBKBGMDPUBDP-UHFFFAOYSA-N
MW394.78 g/mol
LogP5.50
Rot. Bonds3

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

1-(3-chlorophenyl)-3-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea (PubChem CID 86344311) has the molecular formula C18H14ClF3N4O and a molecular weight of 394.78 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea
PubChem CID86344311
Molecular FormulaC18H14ClF3N4O
Molecular Weight394.78 g/mol
Exact Mass394.08
IUPAC Name1-(3-chlorophenyl)-3-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea
SMILESCc1cc(C(F)(F)F)nn1-c1ccc(NC(=O)Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C18H14ClF3N4O/c1-11-9-16(18(20,21)22)25-26(11)15-7-5-13(6-8-15)23-17(27)24-14-4-2-3-12(19)10-14/h2-10H,1H3,(H2,23,24,27)
InChIKeySPJBKBGMDPUBDP-UHFFFAOYSA-N
XLogP5.50
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.78
LogP ≤ 55.50
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-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea (CID 86344311) is 1-(3-chlorophenyl)-3-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea is Cc1cc(C(F)(F)F)nn1-c1ccc(NC(=O)Nc2cccc(Cl)c2)cc1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea?
The InChIKey is SPJBKBGMDPUBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N4O/c1-11-9-16(18(20,21)22)25-26(11)15-7-5-13(6-8-15)23-17(27)24-14-4-2-3-12(19)10-14/h2-10H,1H3,(H2,23,24,27).
What are the key properties of 1-(3-chlorophenyl)-3-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea?
1-(3-chlorophenyl)-3-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea has a molecular weight of 394.78 g/mol, XLogP of 5.50, 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-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea is sourced from PubChem (CID 86344311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).