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

C21H28N4O2 — CID 72911179

IUPAC[3-(hydroxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone
SMILESCn1nc(CO)c2c1CCN(C(=O)c1ccc(CN3CCCCC3)cc1)C2
InChIInChI=1S/C21H28N4O2/c1-23-20-9-12-25(14-18(20)19(15-26)22-23)21(27)17-7-5-16(6-8-17)13-24-10-3-2-4-11-24/h5-8,26H,2-4,9-15H2,1H3
InChIKeyLBAREAFDDHJTKH-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.10
Rot. Bonds4

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

[3-(hydroxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone (PubChem CID 72911179) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is [3-(hydroxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[3-(hydroxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone
PubChem CID72911179
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name[3-(hydroxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone
SMILESCn1nc(CO)c2c1CCN(C(=O)c1ccc(CN3CCCCC3)cc1)C2
InChIInChI=1S/C21H28N4O2/c1-23-20-9-12-25(14-18(20)19(15-26)22-23)21(27)17-7-5-16(6-8-17)13-24-10-3-2-4-11-24/h5-8,26H,2-4,9-15H2,1H3
InChIKeyLBAREAFDDHJTKH-UHFFFAOYSA-N
XLogP2.10
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone?
The IUPAC name of [3-(hydroxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone (CID 72911179) is [3-(hydroxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone.
What is the SMILES notation for [3-(hydroxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone?
The canonical SMILES for [3-(hydroxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone is Cn1nc(CO)c2c1CCN(C(=O)c1ccc(CN3CCCCC3)cc1)C2.
What is the InChIKey of [3-(hydroxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone?
The InChIKey is LBAREAFDDHJTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-23-20-9-12-25(14-18(20)19(15-26)22-23)21(27)17-7-5-16(6-8-17)13-24-10-3-2-4-11-24/h5-8,26H,2-4,9-15H2,1H3.
What are the key properties of [3-(hydroxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone?
[3-(hydroxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone has a molecular weight of 368.48 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone is sourced from PubChem (CID 72911179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).