1-(1-methylindazol-3-yl)-4-pyridin-4-ylbutan-2-one

C17H17N3O — CID 105111013

IUPAC1-(1-methylindazol-3-yl)-4-pyridin-4-ylbutan-2-one
SMILESCn1nc(CC(=O)CCc2ccncc2)c2ccccc21
InChIInChI=1S/C17H17N3O/c1-20-17-5-3-2-4-15(17)16(19-20)12-14(21)7-6-13-8-10-18-11-9-13/h2-5,8-11H,6-7,12H2,1H3
InChIKeyIXJSZPGPTOVEOS-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.71
Rot. Bonds5

About 1-(1-methylindazol-3-yl)-4-pyridin-4-ylbutan-2-one

1-(1-methylindazol-3-yl)-4-pyridin-4-ylbutan-2-one (PubChem CID 105111013) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-(1-methylindazol-3-yl)-4-pyridin-4-ylbutan-2-one.

Molecular Properties

Compound Name1-(1-methylindazol-3-yl)-4-pyridin-4-ylbutan-2-one
PubChem CID105111013
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name1-(1-methylindazol-3-yl)-4-pyridin-4-ylbutan-2-one
SMILESCn1nc(CC(=O)CCc2ccncc2)c2ccccc21
InChIInChI=1S/C17H17N3O/c1-20-17-5-3-2-4-15(17)16(19-20)12-14(21)7-6-13-8-10-18-11-9-13/h2-5,8-11H,6-7,12H2,1H3
InChIKeyIXJSZPGPTOVEOS-UHFFFAOYSA-N
XLogP2.71
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 67465474
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CID 105111099
7-amino-5-ethyl-1-(1-methylindazol-3-yl)heptan-2-one
CID 116578212
1-(1-methylindazol-3-yl)-4-piperidin-2-ylbutan-2-one
CID 116563673
1-(1-methylindazol-3-yl)-3-phenylpropan-1-one
CID 103123981
1-(1-methylindazol-3-yl)-3-(prop-2-enylamino)propan-2-one
CID 116589787
1-(1-methylindazol-3-yl)-3-piperazin-1-ylpropan-2-one
CID 116559545
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-pyridin-4-ylbutan-2-one
CID 105128123
1-(1-methylindazol-3-yl)-3-(thian-4-yl)propan-2-one
CID 105111089
1-amino-3-(1-methylindazol-3-yl)-1-thiophen-2-ylpropan-2-one
CID 116601574
methoxymethane;(1-methylindazol-3-yl)methanol
CID 91551429

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylindazol-3-yl)-4-pyridin-4-ylbutan-2-one?
The IUPAC name of 1-(1-methylindazol-3-yl)-4-pyridin-4-ylbutan-2-one (CID 105111013) is 1-(1-methylindazol-3-yl)-4-pyridin-4-ylbutan-2-one.
What is the SMILES notation for 1-(1-methylindazol-3-yl)-4-pyridin-4-ylbutan-2-one?
The canonical SMILES for 1-(1-methylindazol-3-yl)-4-pyridin-4-ylbutan-2-one is Cn1nc(CC(=O)CCc2ccncc2)c2ccccc21.
What is the InChIKey of 1-(1-methylindazol-3-yl)-4-pyridin-4-ylbutan-2-one?
The InChIKey is IXJSZPGPTOVEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c1-20-17-5-3-2-4-15(17)16(19-20)12-14(21)7-6-13-8-10-18-11-9-13/h2-5,8-11H,6-7,12H2,1H3.
What are the key properties of 1-(1-methylindazol-3-yl)-4-pyridin-4-ylbutan-2-one?
1-(1-methylindazol-3-yl)-4-pyridin-4-ylbutan-2-one has a molecular weight of 279.34 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylindazol-3-yl)-4-pyridin-4-ylbutan-2-one is sourced from PubChem (CID 105111013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).