1-[1-methyl-3-[3-(1H-pyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C18H20N6O — CID 121373231

IUPAC1-[1-methyl-3-[3-(1H-pyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(Nc3cccc(-c4cn[nH]c4)c3)nn2C)C1
InChIInChI=1S/C18H20N6O/c1-12(25)24-7-6-17-16(11-24)18(22-23(17)2)21-15-5-3-4-13(8-15)14-9-19-20-10-14/h3-5,8-10H,6-7,11H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyLWHCTBSWQZNZRZ-UHFFFAOYSA-N
MW336.40 g/mol
LogP2.46
Rot. Bonds3

About 1-[1-methyl-3-[3-(1H-pyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[1-methyl-3-[3-(1H-pyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 121373231) has the molecular formula C18H20N6O and a molecular weight of 336.40 g/mol. Its IUPAC name is 1-[1-methyl-3-[3-(1H-pyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[1-methyl-3-[3-(1H-pyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID121373231
Molecular FormulaC18H20N6O
Molecular Weight336.40 g/mol
Exact Mass336.17
IUPAC Name1-[1-methyl-3-[3-(1H-pyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(Nc3cccc(-c4cn[nH]c4)c3)nn2C)C1
InChIInChI=1S/C18H20N6O/c1-12(25)24-7-6-17-16(11-24)18(22-23(17)2)21-15-5-3-4-13(8-15)14-9-19-20-10-14/h3-5,8-10H,6-7,11H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyLWHCTBSWQZNZRZ-UHFFFAOYSA-N
XLogP2.46
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-3-[3-(1H-pyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[1-methyl-3-[3-(1H-pyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 121373231) is 1-[1-methyl-3-[3-(1H-pyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[1-methyl-3-[3-(1H-pyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[1-methyl-3-[3-(1H-pyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(Nc3cccc(-c4cn[nH]c4)c3)nn2C)C1.
What is the InChIKey of 1-[1-methyl-3-[3-(1H-pyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is LWHCTBSWQZNZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O/c1-12(25)24-7-6-17-16(11-24)18(22-23(17)2)21-15-5-3-4-13(8-15)14-9-19-20-10-14/h3-5,8-10H,6-7,11H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 1-[1-methyl-3-[3-(1H-pyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[1-methyl-3-[3-(1H-pyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 336.40 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-3-[3-(1H-pyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 121373231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).