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

C21H16ClF4N3O — CID 90409201

IUPAC[2-chloro-3-(trifluoromethyl)phenyl]-[3-(4-fluorophenyl)-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone
SMILESCn1nc2c(c1-c1ccc(F)cc1)CCN(C(=O)c1cccc(C(F)(F)F)c1Cl)C2
InChIInChI=1S/C21H16ClF4N3O/c1-28-19(12-5-7-13(23)8-6-12)14-9-10-29(11-17(14)27-28)20(30)15-3-2-4-16(18(15)22)21(24,25)26/h2-8H,9-11H2,1H3
InChIKeyURUHVCNAYFAZLE-UHFFFAOYSA-N
MW437.82 g/mol
LogP5.10
Rot. Bonds2

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

[2-chloro-3-(trifluoromethyl)phenyl]-[3-(4-fluorophenyl)-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone (PubChem CID 90409201) 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)-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone.

Molecular Properties

Compound Name[2-chloro-3-(trifluoromethyl)phenyl]-[3-(4-fluorophenyl)-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone
PubChem CID90409201
Molecular FormulaC21H16ClF4N3O
Molecular Weight437.82 g/mol
Exact Mass437.09
IUPAC Name[2-chloro-3-(trifluoromethyl)phenyl]-[3-(4-fluorophenyl)-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone
SMILESCn1nc2c(c1-c1ccc(F)cc1)CCN(C(=O)c1cccc(C(F)(F)F)c1Cl)C2
InChIInChI=1S/C21H16ClF4N3O/c1-28-19(12-5-7-13(23)8-6-12)14-9-10-29(11-17(14)27-28)20(30)15-3-2-4-16(18(15)22)21(24,25)26/h2-8H,9-11H2,1H3
InChIKeyURUHVCNAYFAZLE-UHFFFAOYSA-N
XLogP5.10
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.82
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[3-(4-fluorophenyl)-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone?
The IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[3-(4-fluorophenyl)-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone (CID 90409201) is [2-chloro-3-(trifluoromethyl)phenyl]-[3-(4-fluorophenyl)-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone.
What is the SMILES notation for [2-chloro-3-(trifluoromethyl)phenyl]-[3-(4-fluorophenyl)-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone?
The canonical SMILES for [2-chloro-3-(trifluoromethyl)phenyl]-[3-(4-fluorophenyl)-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone is Cn1nc2c(c1-c1ccc(F)cc1)CCN(C(=O)c1cccc(C(F)(F)F)c1Cl)C2.
What is the InChIKey of [2-chloro-3-(trifluoromethyl)phenyl]-[3-(4-fluorophenyl)-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone?
The InChIKey is URUHVCNAYFAZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF4N3O/c1-28-19(12-5-7-13(23)8-6-12)14-9-10-29(11-17(14)27-28)20(30)15-3-2-4-16(18(15)22)21(24,25)26/h2-8H,9-11H2,1H3.
What are the key properties of [2-chloro-3-(trifluoromethyl)phenyl]-[3-(4-fluorophenyl)-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone?
[2-chloro-3-(trifluoromethyl)phenyl]-[3-(4-fluorophenyl)-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone has a molecular weight of 437.82 g/mol, XLogP of 5.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-3-(trifluoromethyl)phenyl]-[3-(4-fluorophenyl)-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone is sourced from PubChem (CID 90409201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).