4-(3,5-dimethylpyrazol-1-yl)-1-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]butan-1-one

C18H31N3O2 — CID 70781585

IUPAC4-(3,5-dimethylpyrazol-1-yl)-1-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]butan-1-one
SMILESCCCC1(CO)CCCN(C(=O)CCCn2nc(C)cc2C)C1
InChIInChI=1S/C18H31N3O2/c1-4-8-18(14-22)9-6-10-20(13-18)17(23)7-5-11-21-16(3)12-15(2)19-21/h12,22H,4-11,13-14H2,1-3H3
InChIKeySZZJWPBRTUFEOY-UHFFFAOYSA-N
MW321.46 g/mol
LogP2.68
Rot. Bonds7

About 4-(3,5-dimethylpyrazol-1-yl)-1-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]butan-1-one

4-(3,5-dimethylpyrazol-1-yl)-1-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]butan-1-one (PubChem CID 70781585) has the molecular formula C18H31N3O2 and a molecular weight of 321.46 g/mol. Its IUPAC name is 4-(3,5-dimethylpyrazol-1-yl)-1-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(3,5-dimethylpyrazol-1-yl)-1-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]butan-1-one
PubChem CID70781585
Molecular FormulaC18H31N3O2
Molecular Weight321.46 g/mol
Exact Mass321.24
IUPAC Name4-(3,5-dimethylpyrazol-1-yl)-1-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]butan-1-one
SMILESCCCC1(CO)CCCN(C(=O)CCCn2nc(C)cc2C)C1
InChIInChI=1S/C18H31N3O2/c1-4-8-18(14-22)9-6-10-20(13-18)17(23)7-5-11-21-16(3)12-15(2)19-21/h12,22H,4-11,13-14H2,1-3H3
InChIKeySZZJWPBRTUFEOY-UHFFFAOYSA-N
XLogP2.68
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(3,5-dimethylpyrazol-1-yl)-1-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(4aS*,8aR*)-6-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]octahydro-1,6-naphthyridin-4a(2H)-yl]methanol
CID 56885498
{3-allyl-1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-3-piperidinyl}methanol
CID 72852825
3-(3,5-Dimethylpyrazol-1-yl)-1-[4-(methoxymethyl)-8-oxa-2-azaspiro[4.5]decan-2-yl]propan-1-one
CID 91915829
{(3R*,5R*)-5-[(dimethylamino)methyl]-1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]piperidin-3-yl}methanol
CID 72842365
3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-(4-methoxy-1-oxa-9-azaspiro[5.5]undec-9-yl)-1-propanone
CID 91907696
1-[8-(1,5-Dimethyl-1H-pyrazole-3-carbonyl)-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-2-YL]ethan-1-one
CID 91925032
[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-(1-methyl-3-propylpyrazol-5-yl)methanone
CID 97110371
2-[3,5-Dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-[3-(hydroxymethyl)-3-methylpiperidin-1-yl]ethanone
CID 109905355
rel-(3S,4R)-1-{[1-(difluoromethyl)-5-methyl-1H-pyrazol-3-yl]carbonyl}-3-(hydroxymethyl)-3-propyl-4-piperidinol
CID 157017443
2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N-methylpropanamide
CID 56752496
8-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-1-oxa-8-azaspiro[4.5]decane
CID 56868066
(3R*,4R*)-1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-4-ethylpiperidine-3,4-diol
CID 70708143

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)-1-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]butan-1-one?
The IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)-1-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]butan-1-one (CID 70781585) is 4-(3,5-dimethylpyrazol-1-yl)-1-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(3,5-dimethylpyrazol-1-yl)-1-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]butan-1-one?
The canonical SMILES for 4-(3,5-dimethylpyrazol-1-yl)-1-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]butan-1-one is CCCC1(CO)CCCN(C(=O)CCCn2nc(C)cc2C)C1.
What is the InChIKey of 4-(3,5-dimethylpyrazol-1-yl)-1-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]butan-1-one?
The InChIKey is SZZJWPBRTUFEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2/c1-4-8-18(14-22)9-6-10-20(13-18)17(23)7-5-11-21-16(3)12-15(2)19-21/h12,22H,4-11,13-14H2,1-3H3.
What are the key properties of 4-(3,5-dimethylpyrazol-1-yl)-1-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]butan-1-one?
4-(3,5-dimethylpyrazol-1-yl)-1-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]butan-1-one has a molecular weight of 321.46 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylpyrazol-1-yl)-1-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]butan-1-one is sourced from PubChem (CID 70781585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).