[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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Related Compounds

1,3-benzodioxol-5-yl-[3-(hydroxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone
CID 71837230
(4-bromophenyl)-[1-methyl-3-[(4-methylphenyl)methoxymethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone
CID 50832610
furan-3-yl-[1-methyl-3-(piperidin-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone
CID 97405332
1-[3-(hydroxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 118768548
[1-methyl-3-(pyrrolidin-1-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-thiophen-3-ylmethanone
CID 97405017
(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(piperidin-1-ylmethyl)phenyl]methanone
CID 24550579
(3-hydroxyazetidin-1-yl)-[4-(piperidin-1-ylmethyl)phenyl]methanone
CID 74236555
[(3S)-1-[5-(4-chlorobenzoyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 95052842
ethyl 2-[5-[4-(piperidin-1-ylmethyl)benzoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]acetate
CID 142706187
[1-methyl-5-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methanol
CID 77093768
piperazin-1-yl-[4-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 39284007
methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596

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).