1-[(2S,4R)-4-(2-chloroanilino)-2-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone

C21H21ClN4O — CID 135125430

IUPAC1-[(2S,4R)-4-(2-chloroanilino)-2-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3ccn[nH]3)cc2[C@H](Nc2ccccc2Cl)C[C@@H]1C
InChIInChI=1S/C21H21ClN4O/c1-13-11-20(24-19-6-4-3-5-17(19)22)16-12-15(18-9-10-23-25-18)7-8-21(16)26(13)14(2)27/h3-10,12-13,20,24H,11H2,1-2H3,(H,23,25)/t13-,20+/m0/s1
InChIKeyXRGFSBWBLFRFEN-RNODOKPDSA-N
MW380.88 g/mol
LogP5.03
Rot. Bonds3

About 1-[(2S,4R)-4-(2-chloroanilino)-2-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone

1-[(2S,4R)-4-(2-chloroanilino)-2-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 135125430) has the molecular formula C21H21ClN4O and a molecular weight of 380.88 g/mol. Its IUPAC name is 1-[(2S,4R)-4-(2-chloroanilino)-2-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,4R)-4-(2-chloroanilino)-2-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID135125430
Molecular FormulaC21H21ClN4O
Molecular Weight380.88 g/mol
Exact Mass380.14
IUPAC Name1-[(2S,4R)-4-(2-chloroanilino)-2-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3ccn[nH]3)cc2[C@H](Nc2ccccc2Cl)C[C@@H]1C
InChIInChI=1S/C21H21ClN4O/c1-13-11-20(24-19-6-4-3-5-17(19)22)16-12-15(18-9-10-23-25-18)7-8-21(16)26(13)14(2)27/h3-10,12-13,20,24H,11H2,1-2H3,(H,23,25)/t13-,20+/m0/s1
InChIKeyXRGFSBWBLFRFEN-RNODOKPDSA-N
XLogP5.03
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.88
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(2S,4R)-4-(2-chloroanilino)-2-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-(2-chloroanilino)-2-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[(2S,4R)-4-(2-chloroanilino)-2-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 135125430) is 1-[(2S,4R)-4-(2-chloroanilino)-2-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,4R)-4-(2-chloroanilino)-2-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[(2S,4R)-4-(2-chloroanilino)-2-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone is CC(=O)N1c2ccc(-c3ccn[nH]3)cc2[C@H](Nc2ccccc2Cl)C[C@@H]1C.
What is the InChIKey of 1-[(2S,4R)-4-(2-chloroanilino)-2-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is XRGFSBWBLFRFEN-RNODOKPDSA-N. The full InChI is InChI=1S/C21H21ClN4O/c1-13-11-20(24-19-6-4-3-5-17(19)22)16-12-15(18-9-10-23-25-18)7-8-21(16)26(13)14(2)27/h3-10,12-13,20,24H,11H2,1-2H3,(H,23,25)/t13-,20+/m0/s1.
What are the key properties of 1-[(2S,4R)-4-(2-chloroanilino)-2-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
1-[(2S,4R)-4-(2-chloroanilino)-2-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 380.88 g/mol, XLogP of 5.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-4-(2-chloroanilino)-2-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 135125430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).