1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone

C18H24N4O — CID 119487044

IUPAC1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone
SMILESCc1nn(-c2ccccc2)c(C)c1CC(=O)N1CCC(CN)C1
InChIInChI=1S/C18H24N4O/c1-13-17(10-18(23)21-9-8-15(11-19)12-21)14(2)22(20-13)16-6-4-3-5-7-16/h3-7,15H,8-12,19H2,1-2H3
InChIKeyUWAKBSAQZOYFKM-UHFFFAOYSA-N
MW312.42 g/mol
LogP1.84
Rot. Bonds4

About 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone

1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone (PubChem CID 119487044) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone
PubChem CID119487044
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone
SMILESCc1nn(-c2ccccc2)c(C)c1CC(=O)N1CCC(CN)C1
InChIInChI=1S/C18H24N4O/c1-13-17(10-18(23)21-9-8-15(11-19)12-21)14(2)22(20-13)16-6-4-3-5-7-16/h3-7,15H,8-12,19H2,1-2H3
InChIKeyUWAKBSAQZOYFKM-UHFFFAOYSA-N
XLogP1.84
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-aminopiperidin-1-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone;hydrochloride
CID 119376663
2-[1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]piperidin-4-yl]acetic acid
CID 119177850
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 133138621
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(4-methoxypiperidin-1-yl)ethanone
CID 56810569
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone
CID 29196845
2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
CID 111561121
2-[1-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidin-4-yl]acetic acid
CID 119178008
N-[1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]piperidin-4-yl]propane-1-sulfonamide
CID 34349914
(3R,4S)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 162630707
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 9225031
(2R)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 119370730
ethyl 1-[2-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]oxyacetyl]piperidine-4-carboxylate
CID 8628629

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone?
The IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone (CID 119487044) is 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone.
What is the SMILES notation for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone?
The canonical SMILES for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone is Cc1nn(-c2ccccc2)c(C)c1CC(=O)N1CCC(CN)C1.
What is the InChIKey of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone?
The InChIKey is UWAKBSAQZOYFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O/c1-13-17(10-18(23)21-9-8-15(11-19)12-21)14(2)22(20-13)16-6-4-3-5-7-16/h3-7,15H,8-12,19H2,1-2H3.
What are the key properties of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone?
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone has a molecular weight of 312.42 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone is sourced from PubChem (CID 119487044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).