1-[2-(aminomethyl)pyrrolidin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one;hydrochloride

C17H31ClN4O — CID 119633381

IUPAC1-[2-(aminomethyl)pyrrolidin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one;hydrochloride
SMILESCc1nn(CC(C)C)c(C)c1CCC(=O)N1CCCC1CN.Cl
InChIInChI=1S/C17H30N4O.ClH/c1-12(2)11-21-14(4)16(13(3)19-21)7-8-17(22)20-9-5-6-15(20)10-18;/h12,15H,5-11,18H2,1-4H3;1H
InChIKeyLVAGVTMCTMHPLO-UHFFFAOYSA-N
MW342.92 g/mol
LogP2.46
Rot. Bonds6

About 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one;hydrochloride

1-[2-(aminomethyl)pyrrolidin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one;hydrochloride (PubChem CID 119633381) has the molecular formula C17H31ClN4O and a molecular weight of 342.92 g/mol. Its IUPAC name is 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[2-(aminomethyl)pyrrolidin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one;hydrochloride
PubChem CID119633381
Molecular FormulaC17H31ClN4O
Molecular Weight342.92 g/mol
Exact Mass342.22
IUPAC Name1-[2-(aminomethyl)pyrrolidin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one;hydrochloride
SMILESCc1nn(CC(C)C)c(C)c1CCC(=O)N1CCCC1CN.Cl
InChIInChI=1S/C17H30N4O.ClH/c1-12(2)11-21-14(4)16(13(3)19-21)7-8-17(22)20-9-5-6-15(20)10-18;/h12,15H,5-11,18H2,1-4H3;1H
InChIKeyLVAGVTMCTMHPLO-UHFFFAOYSA-N
XLogP2.46
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.92
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one;hydrochloride 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

3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119650956
1-[2-(aminomethyl)piperidin-1-yl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone
CID 119468227
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one;hydrochloride
CID 119632114
2-[4-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]thiomorpholin-3-yl]acetic acid
CID 119210088
1-(4-cyclopentylpiperazin-1-yl)-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one
CID 134020714
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(2R)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one
CID 97254692
1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one
CID 37041317
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(3R)-3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 124687726
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one
CID 119624181
4-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]morpholine-3-carboxylic acid
CID 119215853
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 120949721
N-[3-(aminomethyl)pentan-3-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanamide
CID 119570899

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one;hydrochloride?
The IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one;hydrochloride (CID 119633381) is 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one;hydrochloride.
What is the SMILES notation for 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one;hydrochloride?
The canonical SMILES for 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one;hydrochloride is Cc1nn(CC(C)C)c(C)c1CCC(=O)N1CCCC1CN.Cl.
What is the InChIKey of 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one;hydrochloride?
The InChIKey is LVAGVTMCTMHPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O.ClH/c1-12(2)11-21-14(4)16(13(3)19-21)7-8-17(22)20-9-5-6-15(20)10-18;/h12,15H,5-11,18H2,1-4H3;1H.
What are the key properties of 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one;hydrochloride?
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one;hydrochloride has a molecular weight of 342.92 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 119633381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).