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

C18H12F3N5O — CID 57335234

IUPAC[4-[5-(4-cyanophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea
SMILESN#Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(NC(N)=O)cc2)cc1
InChIInChI=1S/C18H12F3N5O/c19-18(20,21)16-9-15(12-3-1-11(10-22)2-4-12)26(25-16)14-7-5-13(6-8-14)24-17(23)27/h1-9H,(H3,23,24,27)
InChIKeyHIBFSNJPFCUYAR-UHFFFAOYSA-N
MW371.32 g/mol
LogP3.92
Rot. Bonds3

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

[4-[5-(4-cyanophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea (PubChem CID 57335234) has the molecular formula C18H12F3N5O and a molecular weight of 371.32 g/mol. Its IUPAC name is [4-[5-(4-cyanophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea.

Molecular Properties

Compound Name[4-[5-(4-cyanophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea
PubChem CID57335234
Molecular FormulaC18H12F3N5O
Molecular Weight371.32 g/mol
Exact Mass371.10
IUPAC Name[4-[5-(4-cyanophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea
SMILESN#Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(NC(N)=O)cc2)cc1
InChIInChI=1S/C18H12F3N5O/c19-18(20,21)16-9-15(12-3-1-11(10-22)2-4-12)26(25-16)14-7-5-13(6-8-14)24-17(23)27/h1-9H,(H3,23,24,27)
InChIKeyHIBFSNJPFCUYAR-UHFFFAOYSA-N
XLogP3.92
TPSA96.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.32
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

CID 10472597
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CID 10914865
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CID 38344145
CID 38344145
CID 71727322
CID 71727322
CID 21090961
CID 21090961
CID 49783895
CID 49783895
CID 57334324
CID 57334324
CID 56677185
CID 56677185
CID 172464234
CID 172464234
CID 1506022
CID 1506022
CID 2741281
CID 2741281
CID 85988543
CID 85988543

Frequently Asked Questions

What is the IUPAC name of [4-[5-(4-cyanophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea?
The IUPAC name of [4-[5-(4-cyanophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea (CID 57335234) is [4-[5-(4-cyanophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea.
What is the SMILES notation for [4-[5-(4-cyanophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea?
The canonical SMILES for [4-[5-(4-cyanophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea is N#Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(NC(N)=O)cc2)cc1.
What is the InChIKey of [4-[5-(4-cyanophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea?
The InChIKey is HIBFSNJPFCUYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N5O/c19-18(20,21)16-9-15(12-3-1-11(10-22)2-4-12)26(25-16)14-7-5-13(6-8-14)24-17(23)27/h1-9H,(H3,23,24,27).
What are the key properties of [4-[5-(4-cyanophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea?
[4-[5-(4-cyanophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea has a molecular weight of 371.32 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(4-cyanophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea is sourced from PubChem (CID 57335234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).