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

C18H20N6O — CID 121373264

IUPAC1-[1-methyl-3-[4-(1H-pyrazol-5-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(Nc3ccc(-c4ccn[nH]4)cc3)nn2C)C1
InChIInChI=1S/C18H20N6O/c1-12(25)24-10-8-17-15(11-24)18(22-23(17)2)20-14-5-3-13(4-6-14)16-7-9-19-21-16/h3-7,9H,8,10-11H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyNBXFMFSKZKMQSG-UHFFFAOYSA-N
MW336.40 g/mol
LogP2.46
Rot. Bonds3

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

1-[1-methyl-3-[4-(1H-pyrazol-5-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 121373264) has the molecular formula C18H20N6O and a molecular weight of 336.40 g/mol. Its IUPAC name is 1-[1-methyl-3-[4-(1H-pyrazol-5-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[1-methyl-3-[4-(1H-pyrazol-5-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID121373264
Molecular FormulaC18H20N6O
Molecular Weight336.40 g/mol
Exact Mass336.17
IUPAC Name1-[1-methyl-3-[4-(1H-pyrazol-5-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(Nc3ccc(-c4ccn[nH]4)cc3)nn2C)C1
InChIInChI=1S/C18H20N6O/c1-12(25)24-10-8-17-15(11-24)18(22-23(17)2)20-14-5-3-13(4-6-14)16-7-9-19-21-16/h3-7,9H,8,10-11H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyNBXFMFSKZKMQSG-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-[4-(1H-pyrazol-5-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[1-methyl-3-[4-(1H-pyrazol-5-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 121373264) is 1-[1-methyl-3-[4-(1H-pyrazol-5-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[1-methyl-3-[4-(1H-pyrazol-5-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[1-methyl-3-[4-(1H-pyrazol-5-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(Nc3ccc(-c4ccn[nH]4)cc3)nn2C)C1.
What is the InChIKey of 1-[1-methyl-3-[4-(1H-pyrazol-5-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is NBXFMFSKZKMQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O/c1-12(25)24-10-8-17-15(11-24)18(22-23(17)2)20-14-5-3-13(4-6-14)16-7-9-19-21-16/h3-7,9H,8,10-11H2,1-2H3,(H,19,21)(H,20,22).
What are the key properties of 1-[1-methyl-3-[4-(1H-pyrazol-5-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[1-methyl-3-[4-(1H-pyrazol-5-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-[4-(1H-pyrazol-5-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 121373264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).