[2-chloro-3-(trifluoromethyl)phenyl]-[3-[(4-fluorophenyl)methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone

C21H16ClF4N3O — CID 172846597

IUPAC[2-chloro-3-(trifluoromethyl)phenyl]-[3-[(4-fluorophenyl)methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1Cl)N1CCc2c(Cc3ccc(F)cc3)n[nH]c2C1
InChIInChI=1S/C21H16ClF4N3O/c22-19-15(2-1-3-16(19)21(24,25)26)20(30)29-9-8-14-17(27-28-18(14)11-29)10-12-4-6-13(23)7-5-12/h1-7H,8-11H2,(H,27,28)
InChIKeyXMURWMZTWBJUPF-UHFFFAOYSA-N
MW437.82 g/mol
LogP5.01
Rot. Bonds3

About [2-chloro-3-(trifluoromethyl)phenyl]-[3-[(4-fluorophenyl)methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone

[2-chloro-3-(trifluoromethyl)phenyl]-[3-[(4-fluorophenyl)methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone (PubChem CID 172846597) has the molecular formula C21H16ClF4N3O and a molecular weight of 437.82 g/mol. Its IUPAC name is [2-chloro-3-(trifluoromethyl)phenyl]-[3-[(4-fluorophenyl)methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone.

Molecular Properties

Compound Name[2-chloro-3-(trifluoromethyl)phenyl]-[3-[(4-fluorophenyl)methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone
PubChem CID172846597
Molecular FormulaC21H16ClF4N3O
Molecular Weight437.82 g/mol
Exact Mass437.09
IUPAC Name[2-chloro-3-(trifluoromethyl)phenyl]-[3-[(4-fluorophenyl)methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1Cl)N1CCc2c(Cc3ccc(F)cc3)n[nH]c2C1
InChIInChI=1S/C21H16ClF4N3O/c22-19-15(2-1-3-16(19)21(24,25)26)20(30)29-9-8-14-17(27-28-18(14)11-29)10-12-4-6-13(23)7-5-12/h1-7H,8-11H2,(H,27,28)
InChIKeyXMURWMZTWBJUPF-UHFFFAOYSA-N
XLogP5.01
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.82
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[2-chloro-3-(trifluoromethyl)phenyl]-(3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)methanone
CID 129153076
(2-chloro-3-fluorophenyl)-(3-phenyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)methanone
CID 172826981
[4-[amino-(4-fluorophenyl)methylidene]-3-methyliminopiperidin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone
CID 148767349
[2-chloro-3-(trifluoromethyl)phenyl]-(3,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)methanone
CID 152793936
[2-chloro-3-(trifluoromethyl)phenyl]-[4-(1-methylpyrazol-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
CID 86281677
[2-chloro-3-(trifluoromethyl)phenyl]-morpholin-4-ylmethanone
CID 164892562
[2-chloro-3-(trifluoromethyl)phenyl]-(2-methyl-3-pyrimidin-5-yl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl)methanone
CID 90408755
[2-chloro-3-(trifluoromethyl)phenyl]-[4-pyrazolidin-3-yl-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
CID 118797828
[2-chloro-3-(trifluoromethyl)phenyl]-[2-methyl-4-(1,3-thiazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
CID 86282223
[5-amino-4-(pyrimidin-2-ylamino)-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone
CID 129153070
[2-chloro-3-(trifluoromethyl)phenyl]-[3-(5-fluoropyrimidin-2-yl)-7-methyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone
CID 90408792
(4-anilino-5-hydrazinyl-3,6-dihydro-2H-pyridin-1-yl)-[2-chloro-3-(trifluoromethyl)phenyl]methanone
CID 129152906

Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[3-[(4-fluorophenyl)methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone?
The IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[3-[(4-fluorophenyl)methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone (CID 172846597) is [2-chloro-3-(trifluoromethyl)phenyl]-[3-[(4-fluorophenyl)methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone.
What is the SMILES notation for [2-chloro-3-(trifluoromethyl)phenyl]-[3-[(4-fluorophenyl)methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone?
The canonical SMILES for [2-chloro-3-(trifluoromethyl)phenyl]-[3-[(4-fluorophenyl)methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone is O=C(c1cccc(C(F)(F)F)c1Cl)N1CCc2c(Cc3ccc(F)cc3)n[nH]c2C1.
What is the InChIKey of [2-chloro-3-(trifluoromethyl)phenyl]-[3-[(4-fluorophenyl)methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone?
The InChIKey is XMURWMZTWBJUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF4N3O/c22-19-15(2-1-3-16(19)21(24,25)26)20(30)29-9-8-14-17(27-28-18(14)11-29)10-12-4-6-13(23)7-5-12/h1-7H,8-11H2,(H,27,28).
What are the key properties of [2-chloro-3-(trifluoromethyl)phenyl]-[3-[(4-fluorophenyl)methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone?
[2-chloro-3-(trifluoromethyl)phenyl]-[3-[(4-fluorophenyl)methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone has a molecular weight of 437.82 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-3-(trifluoromethyl)phenyl]-[3-[(4-fluorophenyl)methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone is sourced from PubChem (CID 172846597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).