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

C22H24N4O2 — CID 121372855

IUPAC1-[3-[4-[4-(hydroxymethyl)phenyl]anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(Nc3ccc(-c4ccc(CO)cc4)cc3)nn2C)C1
InChIInChI=1S/C22H24N4O2/c1-15(28)26-12-11-21-20(13-26)22(24-25(21)2)23-19-9-7-18(8-10-19)17-5-3-16(14-27)4-6-17/h3-10,27H,11-14H2,1-2H3,(H,23,24)
InChIKeyCZERJMFGLNQKIJ-UHFFFAOYSA-N
MW376.46 g/mol
LogP3.23
Rot. Bonds4

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

1-[3-[4-[4-(hydroxymethyl)phenyl]anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 121372855) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 1-[3-[4-[4-(hydroxymethyl)phenyl]anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-[4-[4-(hydroxymethyl)phenyl]anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID121372855
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name1-[3-[4-[4-(hydroxymethyl)phenyl]anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(Nc3ccc(-c4ccc(CO)cc4)cc3)nn2C)C1
InChIInChI=1S/C22H24N4O2/c1-15(28)26-12-11-21-20(13-26)22(24-25(21)2)23-19-9-7-18(8-10-19)17-5-3-16(14-27)4-6-17/h3-10,27H,11-14H2,1-2H3,(H,23,24)
InChIKeyCZERJMFGLNQKIJ-UHFFFAOYSA-N
XLogP3.23
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[4-(hydroxymethyl)phenyl]anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[3-[4-[4-(hydroxymethyl)phenyl]anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 121372855) is 1-[3-[4-[4-(hydroxymethyl)phenyl]anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[3-[4-[4-(hydroxymethyl)phenyl]anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[3-[4-[4-(hydroxymethyl)phenyl]anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(Nc3ccc(-c4ccc(CO)cc4)cc3)nn2C)C1.
What is the InChIKey of 1-[3-[4-[4-(hydroxymethyl)phenyl]anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is CZERJMFGLNQKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-15(28)26-12-11-21-20(13-26)22(24-25(21)2)23-19-9-7-18(8-10-19)17-5-3-16(14-27)4-6-17/h3-10,27H,11-14H2,1-2H3,(H,23,24).
What are the key properties of 1-[3-[4-[4-(hydroxymethyl)phenyl]anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[3-[4-[4-(hydroxymethyl)phenyl]anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 376.46 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[4-(hydroxymethyl)phenyl]anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 121372855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).