(3R)-1-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)butan-1-one

C19H24ClN3O — CID 124590794

IUPAC(3R)-1-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)butan-1-one
SMILESCc1n[nH]c(C)c1[C@H](C)CC(=O)N1CCC[C@@H]1c1ccccc1Cl
InChIInChI=1S/C19H24ClN3O/c1-12(19-13(2)21-22-14(19)3)11-18(24)23-10-6-9-17(23)15-7-4-5-8-16(15)20/h4-5,7-8,12,17H,6,9-11H2,1-3H3,(H,21,22)/t12-,17-/m1/s1
InChIKeyLSOIAJVYMRDMTJ-SJKOYZFVSA-N
MW345.87 g/mol
LogP4.54
Rot. Bonds4

About (3R)-1-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)butan-1-one

(3R)-1-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)butan-1-one (PubChem CID 124590794) has the molecular formula C19H24ClN3O and a molecular weight of 345.87 g/mol. Its IUPAC name is (3R)-1-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)butan-1-one.

Molecular Properties

Compound Name(3R)-1-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)butan-1-one
PubChem CID124590794
Molecular FormulaC19H24ClN3O
Molecular Weight345.87 g/mol
Exact Mass345.16
IUPAC Name(3R)-1-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)butan-1-one
SMILESCc1n[nH]c(C)c1[C@H](C)CC(=O)N1CCC[C@@H]1c1ccccc1Cl
InChIInChI=1S/C19H24ClN3O/c1-12(19-13(2)21-22-14(19)3)11-18(24)23-10-6-9-17(23)15-7-4-5-8-16(15)20/h4-5,7-8,12,17H,6,9-11H2,1-3H3,(H,21,22)/t12-,17-/m1/s1
InChIKeyLSOIAJVYMRDMTJ-SJKOYZFVSA-N
XLogP4.54
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.87
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2-methoxyethanone
CID 53017065
(4-amino-5-methyl-1H-pyrazol-3-yl)-[2-(2-chlorophenyl)pyrrolidin-1-yl]methanone
CID 62081247
1-[2-(2-chlorophenyl)pyrrolidin-1-yl]butane-1,3-dione
CID 54876515
1-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2-(cyclopentylamino)ethanone
CID 60947722
3-chloro-1-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 62727780
(2S)-2-(2-chlorophenyl)-N-propan-2-ylazepane-1-carboxamide
CID 93076875
1-[2-(2-chlorophenyl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 56816814
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3-pyridin-4-ylpiperidin-1-yl)butan-1-one
CID 146094217
1-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 94627552
1-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2-(5-methyl-1,2-oxazol-3-yl)ethanone
CID 71866977
[2-(2-chlorophenyl)pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone
CID 118879489
(2R)-2-(2-chlorophenyl)-N-(2-methylpropyl)pyrrolidine-1-carboxamide
CID 94196270

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)butan-1-one?
The IUPAC name of (3R)-1-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)butan-1-one (CID 124590794) is (3R)-1-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)butan-1-one.
What is the SMILES notation for (3R)-1-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)butan-1-one?
The canonical SMILES for (3R)-1-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)butan-1-one is Cc1n[nH]c(C)c1[C@H](C)CC(=O)N1CCC[C@@H]1c1ccccc1Cl.
What is the InChIKey of (3R)-1-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)butan-1-one?
The InChIKey is LSOIAJVYMRDMTJ-SJKOYZFVSA-N. The full InChI is InChI=1S/C19H24ClN3O/c1-12(19-13(2)21-22-14(19)3)11-18(24)23-10-6-9-17(23)15-7-4-5-8-16(15)20/h4-5,7-8,12,17H,6,9-11H2,1-3H3,(H,21,22)/t12-,17-/m1/s1.
What are the key properties of (3R)-1-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)butan-1-one?
(3R)-1-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)butan-1-one has a molecular weight of 345.87 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)butan-1-one is sourced from PubChem (CID 124590794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).