1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-pyrazolo[4,5-c]pyridin-1-ylphenyl)urea

C20H13ClF3N5O — CID 53492106

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-pyrazolo[4,5-c]pyridin-1-ylphenyl)urea
SMILESO=C(Nc1ccc(-n2ncc3cnccc32)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C20H13ClF3N5O/c21-17-6-3-14(9-16(17)20(22,23)24)28-19(30)27-13-1-4-15(5-2-13)29-18-7-8-25-10-12(18)11-26-29/h1-11H,(H2,27,28,30)
InChIKeyQMTIEDMDFNOLNF-UHFFFAOYSA-N
MW431.81 g/mol
LogP5.74
Rot. Bonds3

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-pyrazolo[4,5-c]pyridin-1-ylphenyl)urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-pyrazolo[4,5-c]pyridin-1-ylphenyl)urea (PubChem CID 53492106) has the molecular formula C20H13ClF3N5O and a molecular weight of 431.81 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-pyrazolo[4,5-c]pyridin-1-ylphenyl)urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-pyrazolo[4,5-c]pyridin-1-ylphenyl)urea
PubChem CID53492106
Molecular FormulaC20H13ClF3N5O
Molecular Weight431.81 g/mol
Exact Mass431.08
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-pyrazolo[4,5-c]pyridin-1-ylphenyl)urea
SMILESO=C(Nc1ccc(-n2ncc3cnccc32)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C20H13ClF3N5O/c21-17-6-3-14(9-16(17)20(22,23)24)28-19(30)27-13-1-4-15(5-2-13)29-18-7-8-25-10-12(18)11-26-29/h1-11H,(H2,27,28,30)
InChIKeyQMTIEDMDFNOLNF-UHFFFAOYSA-N
XLogP5.74
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.81
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]urea
CID 19433222
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 78811709
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(6-pyrrolo[2,3-c]pyridin-1-yl-3-pyridinyl)urea
CID 162568423
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-purin-7-ylphenyl)urea
CID 23155299
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-pyridin-3-ylethyl)urea
CID 3818400
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3,5-dihydroxyphenyl)urea
CID 108895420
1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(3,4-dichlorophenyl)urea
CID 21104983
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea
CID 122297610
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-pyridin-4-ylanilino)urea
CID 59708654
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)urea
CID 71790110
1-[4-(4-chloropyrimidin-2-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 91587376
[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] trifluoromethanesulfonate
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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-pyrazolo[4,5-c]pyridin-1-ylphenyl)urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-pyrazolo[4,5-c]pyridin-1-ylphenyl)urea (CID 53492106) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-pyrazolo[4,5-c]pyridin-1-ylphenyl)urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-pyrazolo[4,5-c]pyridin-1-ylphenyl)urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-pyrazolo[4,5-c]pyridin-1-ylphenyl)urea is O=C(Nc1ccc(-n2ncc3cnccc32)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-pyrazolo[4,5-c]pyridin-1-ylphenyl)urea?
The InChIKey is QMTIEDMDFNOLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N5O/c21-17-6-3-14(9-16(17)20(22,23)24)28-19(30)27-13-1-4-15(5-2-13)29-18-7-8-25-10-12(18)11-26-29/h1-11H,(H2,27,28,30).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-pyrazolo[4,5-c]pyridin-1-ylphenyl)urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-pyrazolo[4,5-c]pyridin-1-ylphenyl)urea has a molecular weight of 431.81 g/mol, XLogP of 5.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-pyrazolo[4,5-c]pyridin-1-ylphenyl)urea is sourced from PubChem (CID 53492106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).