1-[3-(1-aminoethyl)piperidin-1-yl]-2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone

C20H27ClN4O — CID 119595105

IUPAC1-[3-(1-aminoethyl)piperidin-1-yl]-2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone
SMILESCc1nn(-c2ccc(Cl)cc2)c(C)c1CC(=O)N1CCCC(C(C)N)C1
InChIInChI=1S/C20H27ClN4O/c1-13(22)16-5-4-10-24(12-16)20(26)11-19-14(2)23-25(15(19)3)18-8-6-17(21)7-9-18/h6-9,13,16H,4-5,10-12,22H2,1-3H3
InChIKeySIAMJEKCBPFINW-UHFFFAOYSA-N
MW374.92 g/mol
LogP3.27
Rot. Bonds4

About 1-[3-(1-aminoethyl)piperidin-1-yl]-2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone

1-[3-(1-aminoethyl)piperidin-1-yl]-2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone (PubChem CID 119595105) has the molecular formula C20H27ClN4O and a molecular weight of 374.92 g/mol. Its IUPAC name is 1-[3-(1-aminoethyl)piperidin-1-yl]-2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[3-(1-aminoethyl)piperidin-1-yl]-2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone
PubChem CID119595105
Molecular FormulaC20H27ClN4O
Molecular Weight374.92 g/mol
Exact Mass374.19
IUPAC Name1-[3-(1-aminoethyl)piperidin-1-yl]-2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone
SMILESCc1nn(-c2ccc(Cl)cc2)c(C)c1CC(=O)N1CCCC(C(C)N)C1
InChIInChI=1S/C20H27ClN4O/c1-13(22)16-5-4-10-24(12-16)20(26)11-19-14(2)23-25(15(19)3)18-8-6-17(21)7-9-18/h6-9,13,16H,4-5,10-12,22H2,1-3H3
InChIKeySIAMJEKCBPFINW-UHFFFAOYSA-N
XLogP3.27
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.92
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidine-3-carboxylic acid
CID 119173627
1-[4-(1-aminoethyl)piperidin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone
CID 119519197
4-[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]morpholine-2-carboxylic acid
CID 119238963
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
CID 112830572
[3-(1-aminoethyl)piperidin-1-yl]-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methanone
CID 119595022
1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(4-chlorophenyl)sulfonylethanone
CID 125119704
1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(5-methyl-1-phenyltriazol-4-yl)ethanone
CID 125135379
1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(2-bromo-4-chlorophenyl)ethanone
CID 125147046
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanone
CID 55825023
2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
CID 111561121
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 60507539
1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]ethanone;hydrochloride
CID 119596276

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-aminoethyl)piperidin-1-yl]-2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone?
The IUPAC name of 1-[3-(1-aminoethyl)piperidin-1-yl]-2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone (CID 119595105) is 1-[3-(1-aminoethyl)piperidin-1-yl]-2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[3-(1-aminoethyl)piperidin-1-yl]-2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone?
The canonical SMILES for 1-[3-(1-aminoethyl)piperidin-1-yl]-2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone is Cc1nn(-c2ccc(Cl)cc2)c(C)c1CC(=O)N1CCCC(C(C)N)C1.
What is the InChIKey of 1-[3-(1-aminoethyl)piperidin-1-yl]-2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone?
The InChIKey is SIAMJEKCBPFINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4O/c1-13(22)16-5-4-10-24(12-16)20(26)11-19-14(2)23-25(15(19)3)18-8-6-17(21)7-9-18/h6-9,13,16H,4-5,10-12,22H2,1-3H3.
What are the key properties of 1-[3-(1-aminoethyl)piperidin-1-yl]-2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone?
1-[3-(1-aminoethyl)piperidin-1-yl]-2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone has a molecular weight of 374.92 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-aminoethyl)piperidin-1-yl]-2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone is sourced from PubChem (CID 119595105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).