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

C23H31ClN4O — CID 56550904

IUPAC2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone
SMILESCc1ccc(-n2nc(C)c(CC(=O)N3CCC(N4CCCC4)CC3)c2C)cc1Cl
InChIInChI=1S/C23H31ClN4O/c1-16-6-7-20(14-22(16)24)28-18(3)21(17(2)25-28)15-23(29)27-12-8-19(9-13-27)26-10-4-5-11-26/h6-7,14,19H,4-5,8-13,15H2,1-3H3
InChIKeyDFAJDPPIRWDLMD-UHFFFAOYSA-N
MW414.98 g/mol
LogP4.08
Rot. Bonds4

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

2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone (PubChem CID 56550904) has the molecular formula C23H31ClN4O and a molecular weight of 414.98 g/mol. Its IUPAC name is 2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone
PubChem CID56550904
Molecular FormulaC23H31ClN4O
Molecular Weight414.98 g/mol
Exact Mass414.22
IUPAC Name2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone
SMILESCc1ccc(-n2nc(C)c(CC(=O)N3CCC(N4CCCC4)CC3)c2C)cc1Cl
InChIInChI=1S/C23H31ClN4O/c1-16-6-7-20(14-22(16)24)28-18(3)21(17(2)25-28)15-23(29)27-12-8-19(9-13-27)26-10-4-5-11-26/h6-7,14,19H,4-5,8-13,15H2,1-3H3
InChIKeyDFAJDPPIRWDLMD-UHFFFAOYSA-N
XLogP4.08
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.98
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(1-oxo-1,4-thiazinan-4-yl)ethanone
CID 56535840
1-(3-anilinopyrrolidin-1-yl)-2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]ethanone
CID 56502803
4-[4-[2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-1,4-diazepan-1-yl]benzonitrile
CID 55840677
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
CID 112830572
1-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidine-4-carboxylic acid
CID 119166161
(3S)-1-[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidine-3-carboxylic acid
CID 119173627
1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]ethanone
CID 55759179
4-[4-[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-1,4-diazepan-1-yl]benzonitrile
CID 55839647
2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 55760731
2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119562254
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]ethanone
CID 55879926
2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-N-[3-(cyclopropylmethoxy)propyl]acetamide
CID 55792337

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone (CID 56550904) is 2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone is Cc1ccc(-n2nc(C)c(CC(=O)N3CCC(N4CCCC4)CC3)c2C)cc1Cl.
What is the InChIKey of 2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone?
The InChIKey is DFAJDPPIRWDLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN4O/c1-16-6-7-20(14-22(16)24)28-18(3)21(17(2)25-28)15-23(29)27-12-8-19(9-13-27)26-10-4-5-11-26/h6-7,14,19H,4-5,8-13,15H2,1-3H3.
What are the key properties of 2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone?
2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone has a molecular weight of 414.98 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone is sourced from PubChem (CID 56550904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).