[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(3-chlorophenyl)-5-ethylpyrazol-4-yl]methanone;hydrochloride

C22H24Cl2N4O — CID 120746298

IUPAC[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(3-chlorophenyl)-5-ethylpyrazol-4-yl]methanone;hydrochloride
SMILESCCc1c(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)cnn1-c1cccc(Cl)c1.Cl
InChIInChI=1S/C22H23ClN4O.ClH/c1-2-21-18(12-25-27(21)17-10-6-9-16(23)11-17)22(28)26-13-19(20(24)14-26)15-7-4-3-5-8-15;/h3-12,19-20H,2,13-14,24H2,1H3;1H/t19-,20+;/m0./s1
InChIKeyKYBKJDYYAPUGOP-CMXBXVFLSA-N
MW431.37 g/mol
LogP4.08
Rot. Bonds4

About [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(3-chlorophenyl)-5-ethylpyrazol-4-yl]methanone;hydrochloride

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(3-chlorophenyl)-5-ethylpyrazol-4-yl]methanone;hydrochloride (PubChem CID 120746298) has the molecular formula C22H24Cl2N4O and a molecular weight of 431.37 g/mol. Its IUPAC name is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(3-chlorophenyl)-5-ethylpyrazol-4-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(3-chlorophenyl)-5-ethylpyrazol-4-yl]methanone;hydrochloride
PubChem CID120746298
Molecular FormulaC22H24Cl2N4O
Molecular Weight431.37 g/mol
Exact Mass430.13
IUPAC Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(3-chlorophenyl)-5-ethylpyrazol-4-yl]methanone;hydrochloride
SMILESCCc1c(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)cnn1-c1cccc(Cl)c1.Cl
InChIInChI=1S/C22H23ClN4O.ClH/c1-2-21-18(12-25-27(21)17-10-6-9-16(23)11-17)22(28)26-13-19(20(24)14-26)15-7-4-3-5-8-15;/h3-12,19-20H,2,13-14,24H2,1H3;1H/t19-,20+;/m0./s1
InChIKeyKYBKJDYYAPUGOP-CMXBXVFLSA-N
XLogP4.08
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.37
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(3-chlorophenyl)-5-ethylpyrazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 31853159
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(3-chlorophenyl)-5-ethylpyrazol-4-yl]methanone
CID 120814267
2-[(2R)-4-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]morpholin-2-yl]acetic acid
CID 124684984
[1-(3-chlorophenyl)-5-ethylpyrazol-4-yl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119487791
1-[4-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 52654373
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-tert-butyl-5-ethylpyrazol-4-yl)methanone;hydrochloride
CID 120742000
[1-(3-chlorophenyl)-5-ethylpyrazol-4-yl]-(4-cyclopentylpiperazin-1-yl)methanone
CID 55596430
6-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175288
(3aS,6aR)-2-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683655
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-benzyl-5-ethylpyrazol-4-yl)methanone
CID 120741987
1-(3-chlorophenyl)-N-cyclopropyl-5-ethylpyrazole-4-carboxamide
CID 31900860
[4-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 38908946

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(3-chlorophenyl)-5-ethylpyrazol-4-yl]methanone;hydrochloride?
The IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(3-chlorophenyl)-5-ethylpyrazol-4-yl]methanone;hydrochloride (CID 120746298) is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(3-chlorophenyl)-5-ethylpyrazol-4-yl]methanone;hydrochloride.
What is the SMILES notation for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(3-chlorophenyl)-5-ethylpyrazol-4-yl]methanone;hydrochloride?
The canonical SMILES for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(3-chlorophenyl)-5-ethylpyrazol-4-yl]methanone;hydrochloride is CCc1c(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)cnn1-c1cccc(Cl)c1.Cl.
What is the InChIKey of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(3-chlorophenyl)-5-ethylpyrazol-4-yl]methanone;hydrochloride?
The InChIKey is KYBKJDYYAPUGOP-CMXBXVFLSA-N. The full InChI is InChI=1S/C22H23ClN4O.ClH/c1-2-21-18(12-25-27(21)17-10-6-9-16(23)11-17)22(28)26-13-19(20(24)14-26)15-7-4-3-5-8-15;/h3-12,19-20H,2,13-14,24H2,1H3;1H/t19-,20+;/m0./s1.
What are the key properties of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(3-chlorophenyl)-5-ethylpyrazol-4-yl]methanone;hydrochloride?
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(3-chlorophenyl)-5-ethylpyrazol-4-yl]methanone;hydrochloride has a molecular weight of 431.37 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(3-chlorophenyl)-5-ethylpyrazol-4-yl]methanone;hydrochloride is sourced from PubChem (CID 120746298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).