[(3R)-3-aminopyrrolidin-1-yl]-[3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methanone;hydrochloride

C22H25ClN4O — CID 119412111

IUPAC[(3R)-3-aminopyrrolidin-1-yl]-[3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methanone;hydrochloride
SMILESCCc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CC[C@@H](N)C2)cc1.Cl
InChIInChI=1S/C22H24N4O.ClH/c1-2-16-8-10-17(11-9-16)21-20(22(27)25-13-12-18(23)14-25)15-26(24-21)19-6-4-3-5-7-19;/h3-11,15,18H,2,12-14,23H2,1H3;1H/t18-;/m1./s1
InChIKeyBCDHPIAKHPOERH-GMUIIQOCSA-N
MW396.92 g/mol
LogP3.70
Rot. Bonds4

About [(3R)-3-aminopyrrolidin-1-yl]-[3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methanone;hydrochloride

[(3R)-3-aminopyrrolidin-1-yl]-[3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methanone;hydrochloride (PubChem CID 119412111) has the molecular formula C22H25ClN4O and a molecular weight of 396.92 g/mol. Its IUPAC name is [(3R)-3-aminopyrrolidin-1-yl]-[3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[(3R)-3-aminopyrrolidin-1-yl]-[3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methanone;hydrochloride
PubChem CID119412111
Molecular FormulaC22H25ClN4O
Molecular Weight396.92 g/mol
Exact Mass396.17
IUPAC Name[(3R)-3-aminopyrrolidin-1-yl]-[3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methanone;hydrochloride
SMILESCCc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CC[C@@H](N)C2)cc1.Cl
InChIInChI=1S/C22H24N4O.ClH/c1-2-16-8-10-17(11-9-16)21-20(22(27)25-13-12-18(23)14-25)15-26(24-21)19-6-4-3-5-7-19;/h3-11,15,18H,2,12-14,23H2,1H3;1H/t18-;/m1./s1
InChIKeyBCDHPIAKHPOERH-GMUIIQOCSA-N
XLogP3.70
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1,3-diphenylpyrazol-4-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119538902
[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119540012
[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methanone
CID 155492081
N-cyclopropyl-3-(4-ethylphenyl)-1-phenylpyrazole-4-carboxamide
CID 9210094
3-(4-ethylphenyl)-1-phenyl-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]pyrazole-4-carboxamide
CID 60513846
[4-(1-aminoethyl)piperidin-1-yl]-[1-(4-methylphenyl)-3-phenylpyrazol-4-yl]methanone;hydrochloride
CID 119517892
(3-aminopiperidin-1-yl)-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methanone
CID 119379648
[(3R)-3-hydroxypyrrolidin-1-yl]-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methanone
CID 111561482
[(3R)-3-aminopyrrolidin-1-yl]-[1-benzyl-3-(3,4-dimethylphenyl)pyrazol-4-yl]methanone
CID 119410389
[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124613068
(4-aminopiperidin-1-yl)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methanone;hydrochloride
CID 119375478
1-[3-(4-chlorophenyl)-1-phenylpyrazole-4-carbonyl]piperidine-3-carboxamide
CID 60588958

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-[3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methanone;hydrochloride?
The IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-[3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methanone;hydrochloride (CID 119412111) is [(3R)-3-aminopyrrolidin-1-yl]-[3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methanone;hydrochloride.
What is the SMILES notation for [(3R)-3-aminopyrrolidin-1-yl]-[3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methanone;hydrochloride?
The canonical SMILES for [(3R)-3-aminopyrrolidin-1-yl]-[3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methanone;hydrochloride is CCc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CC[C@@H](N)C2)cc1.Cl.
What is the InChIKey of [(3R)-3-aminopyrrolidin-1-yl]-[3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methanone;hydrochloride?
The InChIKey is BCDHPIAKHPOERH-GMUIIQOCSA-N. The full InChI is InChI=1S/C22H24N4O.ClH/c1-2-16-8-10-17(11-9-16)21-20(22(27)25-13-12-18(23)14-25)15-26(24-21)19-6-4-3-5-7-19;/h3-11,15,18H,2,12-14,23H2,1H3;1H/t18-;/m1./s1.
What are the key properties of [(3R)-3-aminopyrrolidin-1-yl]-[3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methanone;hydrochloride?
[(3R)-3-aminopyrrolidin-1-yl]-[3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methanone;hydrochloride has a molecular weight of 396.92 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-aminopyrrolidin-1-yl]-[3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methanone;hydrochloride is sourced from PubChem (CID 119412111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).