1-[(3S)-3-aminopyrrolidin-1-yl]-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one

C19H23ClN4O — CID 126795212

IUPAC1-[(3S)-3-aminopyrrolidin-1-yl]-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1C=CC(=O)N1CC[C@H](N)C1
InChIInChI=1S/C19H23ClN4O/c1-13-17(7-8-19(25)23-10-9-16(21)12-23)14(2)24(22-13)11-15-5-3-4-6-18(15)20/h3-8,16H,9-12,21H2,1-2H3/t16-/m0/s1
InChIKeyDEOXBQUWBNJITH-INIZCTEOSA-N
MW358.87 g/mol
LogP2.77
Rot. Bonds4

About 1-[(3S)-3-aminopyrrolidin-1-yl]-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one

1-[(3S)-3-aminopyrrolidin-1-yl]-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one (PubChem CID 126795212) has the molecular formula C19H23ClN4O and a molecular weight of 358.87 g/mol. Its IUPAC name is 1-[(3S)-3-aminopyrrolidin-1-yl]-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-3-aminopyrrolidin-1-yl]-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one
PubChem CID126795212
Molecular FormulaC19H23ClN4O
Molecular Weight358.87 g/mol
Exact Mass358.16
IUPAC Name1-[(3S)-3-aminopyrrolidin-1-yl]-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1C=CC(=O)N1CC[C@H](N)C1
InChIInChI=1S/C19H23ClN4O/c1-13-17(7-8-19(25)23-10-9-16(21)12-23)14(2)24(22-13)11-15-5-3-4-6-18(15)20/h3-8,16H,9-12,21H2,1-2H3/t16-/m0/s1
InChIKeyDEOXBQUWBNJITH-INIZCTEOSA-N
XLogP2.77
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.87
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]prop-2-en-1-one
CID 25296433
tert-butyl 4-[(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]piperazine-1-carboxylate
CID 46512346
3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-(4-hydroxycyclohexyl)prop-2-enamide
CID 78767563
[(3R)-3-aminopyrrolidin-1-yl]-[1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]methanone
CID 119412023
2-(2-methylphenoxy)ethyl 3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 71953387
(E)-N-benzyl-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 9070935
[2-(diethylamino)-2-oxoethyl] (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 40567157
3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[1-(hydroxymethyl)cyclopropyl]prop-2-enamide
CID 71844262
[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119538942
(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]prop-2-enamide
CID 134024205
(E)-1-(1,3-benzodioxol-5-yl)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one
CID 8858500
(2-amino-2-oxo-1-phenylethyl) (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 16600960

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-aminopyrrolidin-1-yl]-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S)-3-aminopyrrolidin-1-yl]-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one (CID 126795212) is 1-[(3S)-3-aminopyrrolidin-1-yl]-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S)-3-aminopyrrolidin-1-yl]-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-3-aminopyrrolidin-1-yl]-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one is Cc1nn(Cc2ccccc2Cl)c(C)c1C=CC(=O)N1CC[C@H](N)C1.
What is the InChIKey of 1-[(3S)-3-aminopyrrolidin-1-yl]-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one?
The InChIKey is DEOXBQUWBNJITH-INIZCTEOSA-N. The full InChI is InChI=1S/C19H23ClN4O/c1-13-17(7-8-19(25)23-10-9-16(21)12-23)14(2)24(22-13)11-15-5-3-4-6-18(15)20/h3-8,16H,9-12,21H2,1-2H3/t16-/m0/s1.
What are the key properties of 1-[(3S)-3-aminopyrrolidin-1-yl]-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one?
1-[(3S)-3-aminopyrrolidin-1-yl]-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one has a molecular weight of 358.87 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-aminopyrrolidin-1-yl]-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one is sourced from PubChem (CID 126795212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).