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

C19H15ClF3N5O — CID 90408755

IUPAC[2-chloro-3-(trifluoromethyl)phenyl]-(2-methyl-3-pyrimidin-5-yl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl)methanone
SMILESCn1nc2c(c1-c1cncnc1)CCN(C(=O)c1cccc(C(F)(F)F)c1Cl)C2
InChIInChI=1S/C19H15ClF3N5O/c1-27-17(11-7-24-10-25-8-11)12-5-6-28(9-15(12)26-27)18(29)13-3-2-4-14(16(13)20)19(21,22)23/h2-4,7-8,10H,5-6,9H2,1H3
InChIKeyVTVJFJRREFXZQQ-UHFFFAOYSA-N
MW421.81 g/mol
LogP3.75
Rot. Bonds2

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

[2-chloro-3-(trifluoromethyl)phenyl]-(2-methyl-3-pyrimidin-5-yl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl)methanone (PubChem CID 90408755) has the molecular formula C19H15ClF3N5O and a molecular weight of 421.81 g/mol. Its IUPAC name is [2-chloro-3-(trifluoromethyl)phenyl]-(2-methyl-3-pyrimidin-5-yl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl)methanone.

Molecular Properties

Compound Name[2-chloro-3-(trifluoromethyl)phenyl]-(2-methyl-3-pyrimidin-5-yl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl)methanone
PubChem CID90408755
Molecular FormulaC19H15ClF3N5O
Molecular Weight421.81 g/mol
Exact Mass421.09
IUPAC Name[2-chloro-3-(trifluoromethyl)phenyl]-(2-methyl-3-pyrimidin-5-yl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl)methanone
SMILESCn1nc2c(c1-c1cncnc1)CCN(C(=O)c1cccc(C(F)(F)F)c1Cl)C2
InChIInChI=1S/C19H15ClF3N5O/c1-27-17(11-7-24-10-25-8-11)12-5-6-28(9-15(12)26-27)18(29)13-3-2-4-14(16(13)20)19(21,22)23/h2-4,7-8,10H,5-6,9H2,1H3
InChIKeyVTVJFJRREFXZQQ-UHFFFAOYSA-N
XLogP3.75
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.81
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-(2-methyl-3-pyrimidin-5-yl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl)methanone?
The IUPAC name of [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) is [2-chloro-3-(trifluoromethyl)phenyl]-(2-methyl-3-pyrimidin-5-yl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl)methanone.
What is the SMILES notation for [2-chloro-3-(trifluoromethyl)phenyl]-(2-methyl-3-pyrimidin-5-yl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl)methanone?
The canonical SMILES for [2-chloro-3-(trifluoromethyl)phenyl]-(2-methyl-3-pyrimidin-5-yl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl)methanone is Cn1nc2c(c1-c1cncnc1)CCN(C(=O)c1cccc(C(F)(F)F)c1Cl)C2.
What is the InChIKey of [2-chloro-3-(trifluoromethyl)phenyl]-(2-methyl-3-pyrimidin-5-yl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl)methanone?
The InChIKey is VTVJFJRREFXZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3N5O/c1-27-17(11-7-24-10-25-8-11)12-5-6-28(9-15(12)26-27)18(29)13-3-2-4-14(16(13)20)19(21,22)23/h2-4,7-8,10H,5-6,9H2,1H3.
What are the key properties of [2-chloro-3-(trifluoromethyl)phenyl]-(2-methyl-3-pyrimidin-5-yl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl)methanone?
[2-chloro-3-(trifluoromethyl)phenyl]-(2-methyl-3-pyrimidin-5-yl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl)methanone has a molecular weight of 421.81 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-3-(trifluoromethyl)phenyl]-(2-methyl-3-pyrimidin-5-yl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl)methanone is sourced from PubChem (CID 90408755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).