1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one;hydrochloride

C18H25ClN4O — CID 119649031

IUPAC1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one;hydrochloride
SMILESCNCC1CCCN1C(=O)CCc1cnn(-c2ccccc2)c1.Cl
InChIInChI=1S/C18H24N4O.ClH/c1-19-13-17-8-5-11-21(17)18(23)10-9-15-12-20-22(14-15)16-6-3-2-4-7-16;/h2-4,6-7,12,14,17,19H,5,8-11,13H2,1H3;1H
InChIKeyLYTSKJHVFRPRFS-UHFFFAOYSA-N
MW348.88 g/mol
LogP2.44
Rot. Bonds6

About 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one;hydrochloride

1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one;hydrochloride (PubChem CID 119649031) has the molecular formula C18H25ClN4O and a molecular weight of 348.88 g/mol. Its IUPAC name is 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one;hydrochloride
PubChem CID119649031
Molecular FormulaC18H25ClN4O
Molecular Weight348.88 g/mol
Exact Mass348.17
IUPAC Name1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one;hydrochloride
SMILESCNCC1CCCN1C(=O)CCc1cnn(-c2ccccc2)c1.Cl
InChIInChI=1S/C18H24N4O.ClH/c1-19-13-17-8-5-11-21(17)18(23)10-9-15-12-20-22(14-15)16-6-3-2-4-7-16;/h2-4,6-7,12,14,17,19H,5,8-11,13H2,1H3;1H
InChIKeyLYTSKJHVFRPRFS-UHFFFAOYSA-N
XLogP2.44
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.88
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-[3-(1-phenylpyrazol-4-yl)propanoyl]piperidin-2-yl]methyl]methanesulfonamide
CID 43073396
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one;hydrochloride
CID 119434870
[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate
CID 55441885
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 81483955
3-(4-chlorophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119649112
3-(4-bromophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119651279
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 81484038
1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one
CID 94487032
1-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 124569843
6-methyl-1-[3-(1-phenylpyrazol-4-yl)propanoyl]piperidine-3-carboxylic acid
CID 122114200
1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one
CID 9266346
3-(3,4-dimethoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119651867

Frequently Asked Questions

What is the IUPAC name of 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one;hydrochloride?
The IUPAC name of 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one;hydrochloride (CID 119649031) is 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one;hydrochloride.
What is the SMILES notation for 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one;hydrochloride?
The canonical SMILES for 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one;hydrochloride is CNCC1CCCN1C(=O)CCc1cnn(-c2ccccc2)c1.Cl.
What is the InChIKey of 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one;hydrochloride?
The InChIKey is LYTSKJHVFRPRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O.ClH/c1-19-13-17-8-5-11-21(17)18(23)10-9-15-12-20-22(14-15)16-6-3-2-4-7-16;/h2-4,6-7,12,14,17,19H,5,8-11,13H2,1H3;1H.
What are the key properties of 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one;hydrochloride?
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one;hydrochloride has a molecular weight of 348.88 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one;hydrochloride is sourced from PubChem (CID 119649031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).