1-[3-(hydroxymethyl)-1-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-phenylethanone

C18H23N3O2 — CID 86771529

IUPAC1-[3-(hydroxymethyl)-1-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-phenylethanone
SMILESCC(C)n1nc(CO)c2c1CCN(C(=O)Cc1ccccc1)C2
InChIInChI=1S/C18H23N3O2/c1-13(2)21-17-8-9-20(11-15(17)16(12-22)19-21)18(23)10-14-6-4-3-5-7-14/h3-7,13,22H,8-12H2,1-2H3
InChIKeyHYEOMJXRWDVJPU-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.08
Rot. Bonds4

About 1-[3-(hydroxymethyl)-1-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-phenylethanone

1-[3-(hydroxymethyl)-1-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-phenylethanone (PubChem CID 86771529) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)-1-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[3-(hydroxymethyl)-1-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-phenylethanone
PubChem CID86771529
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name1-[3-(hydroxymethyl)-1-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-phenylethanone
SMILESCC(C)n1nc(CO)c2c1CCN(C(=O)Cc1ccccc1)C2
InChIInChI=1S/C18H23N3O2/c1-13(2)21-17-8-9-20(11-15(17)16(12-22)19-21)18(23)10-14-6-4-3-5-7-14/h3-7,13,22H,8-12H2,1-2H3
InChIKeyHYEOMJXRWDVJPU-UHFFFAOYSA-N
XLogP2.08
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
2-(3-chlorophenyl)-1-[3-(5-methyl-1,3-oxazol-2-yl)-1-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 146067119
1-(1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-5-yl)-2-phenylethanone
CID 112535743
N-[2-[5-[2-(4-fluorophenyl)acetyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]ethyl]benzamide
CID 155881922
1-(azetidin-1-yl)-2-phenylethanone
CID 18670940
N-[(4-chlorophenyl)methyl]-1-methyl-5-(2-phenylacetyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 53066501
1-[1-(cyclopropylmethyl)-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-phenoxyethanone
CID 71837214
[3-(5-methyl-1,3-oxazol-2-yl)-1-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-phenylmethanone
CID 146066968
1-(2-bromo-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)-2-phenylethanone
CID 112536189
1-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-phenylethanone
CID 59128876
1-(2-methyl-4-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-phenylethanone
CID 42786598
1-[2-(2-methoxyethoxy)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-phenylethanone
CID 91917912

Frequently Asked Questions

What is the IUPAC name of 1-[3-(hydroxymethyl)-1-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-phenylethanone?
The IUPAC name of 1-[3-(hydroxymethyl)-1-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-phenylethanone (CID 86771529) is 1-[3-(hydroxymethyl)-1-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-phenylethanone.
What is the SMILES notation for 1-[3-(hydroxymethyl)-1-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-phenylethanone?
The canonical SMILES for 1-[3-(hydroxymethyl)-1-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-phenylethanone is CC(C)n1nc(CO)c2c1CCN(C(=O)Cc1ccccc1)C2.
What is the InChIKey of 1-[3-(hydroxymethyl)-1-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-phenylethanone?
The InChIKey is HYEOMJXRWDVJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-13(2)21-17-8-9-20(11-15(17)16(12-22)19-21)18(23)10-14-6-4-3-5-7-14/h3-7,13,22H,8-12H2,1-2H3.
What are the key properties of 1-[3-(hydroxymethyl)-1-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-phenylethanone?
1-[3-(hydroxymethyl)-1-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-phenylethanone has a molecular weight of 313.40 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(hydroxymethyl)-1-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-phenylethanone is sourced from PubChem (CID 86771529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).