1-[4-chloro-3-methyl-1-(pyrazin-2-ylmethyl)pyrazolo[3,4-b]pyridin-5-yl]ethanone

C14H12ClN5O — CID 145130868

IUPAC1-[4-chloro-3-methyl-1-(pyrazin-2-ylmethyl)pyrazolo[3,4-b]pyridin-5-yl]ethanone
SMILESCC(=O)c1cnc2c(c(C)nn2Cc2cnccn2)c1Cl
InChIInChI=1S/C14H12ClN5O/c1-8-12-13(15)11(9(2)21)6-18-14(12)20(19-8)7-10-5-16-3-4-17-10/h3-6H,7H2,1-2H3
InChIKeyHHDJTPOCDHJARP-UHFFFAOYSA-N
MW301.74 g/mol
LogP2.43
Rot. Bonds3

About 1-[4-chloro-3-methyl-1-(pyrazin-2-ylmethyl)pyrazolo[3,4-b]pyridin-5-yl]ethanone

1-[4-chloro-3-methyl-1-(pyrazin-2-ylmethyl)pyrazolo[3,4-b]pyridin-5-yl]ethanone (PubChem CID 145130868) has the molecular formula C14H12ClN5O and a molecular weight of 301.74 g/mol. Its IUPAC name is 1-[4-chloro-3-methyl-1-(pyrazin-2-ylmethyl)pyrazolo[3,4-b]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-chloro-3-methyl-1-(pyrazin-2-ylmethyl)pyrazolo[3,4-b]pyridin-5-yl]ethanone
PubChem CID145130868
Molecular FormulaC14H12ClN5O
Molecular Weight301.74 g/mol
Exact Mass301.07
IUPAC Name1-[4-chloro-3-methyl-1-(pyrazin-2-ylmethyl)pyrazolo[3,4-b]pyridin-5-yl]ethanone
SMILESCC(=O)c1cnc2c(c(C)nn2Cc2cnccn2)c1Cl
InChIInChI=1S/C14H12ClN5O/c1-8-12-13(15)11(9(2)21)6-18-14(12)20(19-8)7-10-5-16-3-4-17-10/h3-6H,7H2,1-2H3
InChIKeyHHDJTPOCDHJARP-UHFFFAOYSA-N
XLogP2.43
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.74
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-3-methyl-N-(4-methylphenyl)-1-(pyrazin-2-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 135253264
4-chloro-3-methyl-1-(pyrazin-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 122457247
1-(4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)ethanone
CID 70807283
ethyl 4-chloro-3-methyl-1-(pyrimidin-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxylate
CID 135253375
4-chloro-1-[(1,5-dimethylpyrazol-3-yl)methyl]-3-methyl-N-(4-methylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 135253280
4-chloro-1-[(5-methoxy-2-pyridinyl)methyl]-3-methyl-N-(4-methylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 135253071
1-benzyl-4-chloro-3-methyl-N-(4-methylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 135253078
4-chloro-3-methyl-N-(4-methylphenyl)-1-[(5-methyl-1,3-thiazol-2-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 135253088
4-chloro-N-(4-chlorophenyl)-3-methyl-1-(1,3-oxazol-5-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 122458533
4-chloro-N-(4-chlorophenyl)-3-methyl-1-(4H-pyrazol-3-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 135253194
4-chloro-1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethyl)-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 122458496
4-chloro-1-[(1-cyanoborinan-4-yl)methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 145130898

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-methyl-1-(pyrazin-2-ylmethyl)pyrazolo[3,4-b]pyridin-5-yl]ethanone?
The IUPAC name of 1-[4-chloro-3-methyl-1-(pyrazin-2-ylmethyl)pyrazolo[3,4-b]pyridin-5-yl]ethanone (CID 145130868) is 1-[4-chloro-3-methyl-1-(pyrazin-2-ylmethyl)pyrazolo[3,4-b]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[4-chloro-3-methyl-1-(pyrazin-2-ylmethyl)pyrazolo[3,4-b]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[4-chloro-3-methyl-1-(pyrazin-2-ylmethyl)pyrazolo[3,4-b]pyridin-5-yl]ethanone is CC(=O)c1cnc2c(c(C)nn2Cc2cnccn2)c1Cl.
What is the InChIKey of 1-[4-chloro-3-methyl-1-(pyrazin-2-ylmethyl)pyrazolo[3,4-b]pyridin-5-yl]ethanone?
The InChIKey is HHDJTPOCDHJARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5O/c1-8-12-13(15)11(9(2)21)6-18-14(12)20(19-8)7-10-5-16-3-4-17-10/h3-6H,7H2,1-2H3.
What are the key properties of 1-[4-chloro-3-methyl-1-(pyrazin-2-ylmethyl)pyrazolo[3,4-b]pyridin-5-yl]ethanone?
1-[4-chloro-3-methyl-1-(pyrazin-2-ylmethyl)pyrazolo[3,4-b]pyridin-5-yl]ethanone has a molecular weight of 301.74 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-methyl-1-(pyrazin-2-ylmethyl)pyrazolo[3,4-b]pyridin-5-yl]ethanone is sourced from PubChem (CID 145130868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).