1-(3-anilinopyrrolidin-1-yl)-2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]ethanone

C24H27ClN4O — CID 56502803

IUPAC1-(3-anilinopyrrolidin-1-yl)-2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]ethanone
SMILESCc1ccc(-n2nc(C)c(CC(=O)N3CCC(Nc4ccccc4)C3)c2C)cc1Cl
InChIInChI=1S/C24H27ClN4O/c1-16-9-10-21(13-23(16)25)29-18(3)22(17(2)27-29)14-24(30)28-12-11-20(15-28)26-19-7-5-4-6-8-19/h4-10,13,20,26H,11-12,14-15H2,1-3H3
InChIKeyWZODPOLFWARVMJ-UHFFFAOYSA-N
MW422.96 g/mol
LogP4.71
Rot. Bonds5

About 1-(3-anilinopyrrolidin-1-yl)-2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]ethanone

1-(3-anilinopyrrolidin-1-yl)-2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]ethanone (PubChem CID 56502803) has the molecular formula C24H27ClN4O and a molecular weight of 422.96 g/mol. Its IUPAC name is 1-(3-anilinopyrrolidin-1-yl)-2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-(3-anilinopyrrolidin-1-yl)-2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]ethanone
PubChem CID56502803
Molecular FormulaC24H27ClN4O
Molecular Weight422.96 g/mol
Exact Mass422.19
IUPAC Name1-(3-anilinopyrrolidin-1-yl)-2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]ethanone
SMILESCc1ccc(-n2nc(C)c(CC(=O)N3CCC(Nc4ccccc4)C3)c2C)cc1Cl
InChIInChI=1S/C24H27ClN4O/c1-16-9-10-21(13-23(16)25)29-18(3)22(17(2)27-29)14-24(30)28-12-11-20(15-28)26-19-7-5-4-6-8-19/h4-10,13,20,26H,11-12,14-15H2,1-3H3
InChIKeyWZODPOLFWARVMJ-UHFFFAOYSA-N
XLogP4.71
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.96
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone
CID 56550904
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 133138621
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone
CID 119487044
N-(2-anilino-2-oxoethyl)-2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 55958417
N-[1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]piperidin-4-yl]propane-1-sulfonamide
CID 34349914
2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(1-oxo-1,4-thiazinan-4-yl)ethanone
CID 56535840
2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119562254
N-(3-chloro-4-methylphenyl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 9043581
4-[4-[2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-1,4-diazepan-1-yl]benzonitrile
CID 55840677
1-(4-aminopiperidin-1-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone;hydrochloride
CID 119376663
2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-N-[3-(cyclopropylmethoxy)propyl]acetamide
CID 55792337
(3S)-1-[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidine-3-carboxylic acid
CID 119173627

Frequently Asked Questions

What is the IUPAC name of 1-(3-anilinopyrrolidin-1-yl)-2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]ethanone?
The IUPAC name of 1-(3-anilinopyrrolidin-1-yl)-2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]ethanone (CID 56502803) is 1-(3-anilinopyrrolidin-1-yl)-2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]ethanone.
What is the SMILES notation for 1-(3-anilinopyrrolidin-1-yl)-2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]ethanone?
The canonical SMILES for 1-(3-anilinopyrrolidin-1-yl)-2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]ethanone is Cc1ccc(-n2nc(C)c(CC(=O)N3CCC(Nc4ccccc4)C3)c2C)cc1Cl.
What is the InChIKey of 1-(3-anilinopyrrolidin-1-yl)-2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]ethanone?
The InChIKey is WZODPOLFWARVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O/c1-16-9-10-21(13-23(16)25)29-18(3)22(17(2)27-29)14-24(30)28-12-11-20(15-28)26-19-7-5-4-6-8-19/h4-10,13,20,26H,11-12,14-15H2,1-3H3.
What are the key properties of 1-(3-anilinopyrrolidin-1-yl)-2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]ethanone?
1-(3-anilinopyrrolidin-1-yl)-2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]ethanone has a molecular weight of 422.96 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-anilinopyrrolidin-1-yl)-2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]ethanone is sourced from PubChem (CID 56502803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).