3-methyl-1-(3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)butan-1-one

C12H19N3O — CID 118491701

IUPAC3-methyl-1-(3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)butan-1-one
SMILESCc1[nH]nc2c1CCN(C(=O)CC(C)C)C2
InChIInChI=1S/C12H19N3O/c1-8(2)6-12(16)15-5-4-10-9(3)13-14-11(10)7-15/h8H,4-7H2,1-3H3,(H,13,14)
InChIKeyIIJPVXSVZWNDLA-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.65
Rot. Bonds2

About 3-methyl-1-(3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)butan-1-one

3-methyl-1-(3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)butan-1-one (PubChem CID 118491701) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 3-methyl-1-(3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)butan-1-one.

Molecular Properties

Compound Name3-methyl-1-(3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)butan-1-one
PubChem CID118491701
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name3-methyl-1-(3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)butan-1-one
SMILESCc1[nH]nc2c1CCN(C(=O)CC(C)C)C2
InChIInChI=1S/C12H19N3O/c1-8(2)6-12(16)15-5-4-10-9(3)13-14-11(10)7-15/h8H,4-7H2,1-3H3,(H,13,14)
InChIKeyIIJPVXSVZWNDLA-UHFFFAOYSA-N
XLogP1.65
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 3-iodo-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridine-6-carboxylate
CID 118561331
1-(2-amino-2-oxoethyl)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]piperidine-3-carboxamide
CID 46988868
1-(4-Methylpiperidin-1-yl)-2-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one
CID 53593597
9-[(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
CID 56742112
11-[(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane
CID 56754333
[6-(Cyclobutylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]-[4-(dimethylamino)piperidin-1-yl]methanone
CID 97389010
[5-(2-Methylpropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone
CID 97461851
N-tert-butyl-3-[3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propanamide
CID 72042931
5-isopentyl-N,N-dimethyl-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 91914410
N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4,4,4-trifluorobutanamide
CID 77092657
N~1~-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N~1~-methyl-L-isoleucinamide
CID 90649673
N-[2-(3-ethyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-2-oxoethyl]urea (non-preferred name)
CID 91771576

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)butan-1-one?
The IUPAC name of 3-methyl-1-(3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)butan-1-one (CID 118491701) is 3-methyl-1-(3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)butan-1-one.
What is the SMILES notation for 3-methyl-1-(3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)butan-1-one?
The canonical SMILES for 3-methyl-1-(3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)butan-1-one is Cc1[nH]nc2c1CCN(C(=O)CC(C)C)C2.
What is the InChIKey of 3-methyl-1-(3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)butan-1-one?
The InChIKey is IIJPVXSVZWNDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-8(2)6-12(16)15-5-4-10-9(3)13-14-11(10)7-15/h8H,4-7H2,1-3H3,(H,13,14).
What are the key properties of 3-methyl-1-(3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)butan-1-one?
3-methyl-1-(3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)butan-1-one has a molecular weight of 221.30 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)butan-1-one is sourced from PubChem (CID 118491701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).