[4-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]-thiophen-2-ylmethanone

C22H23ClN4O2S — CID 32903871

IUPAC[4-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1C(=O)N1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C22H23ClN4O2S/c1-15-20(16(2)27(24-15)14-17-6-3-4-7-18(17)23)22(29)26-11-9-25(10-12-26)21(28)19-8-5-13-30-19/h3-8,13H,9-12,14H2,1-2H3
InChIKeyVQQDIRIXVHKLDV-UHFFFAOYSA-N
MW442.97 g/mol
LogP3.86
Rot. Bonds4

About [4-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]-thiophen-2-ylmethanone

[4-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]-thiophen-2-ylmethanone (PubChem CID 32903871) has the molecular formula C22H23ClN4O2S and a molecular weight of 442.97 g/mol. Its IUPAC name is [4-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]-thiophen-2-ylmethanone
PubChem CID32903871
Molecular FormulaC22H23ClN4O2S
Molecular Weight442.97 g/mol
Exact Mass442.12
IUPAC Name[4-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1C(=O)N1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C22H23ClN4O2S/c1-15-20(16(2)27(24-15)14-17-6-3-4-7-18(17)23)22(29)26-11-9-25(10-12-26)21(28)19-8-5-13-30-19/h3-8,13H,9-12,14H2,1-2H3
InChIKeyVQQDIRIXVHKLDV-UHFFFAOYSA-N
XLogP3.86
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.97
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]-phenylmethanone
CID 31363148
[4-(benzenesulfonyl)piperazin-1-yl]-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanone
CID 4297201
[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 34580387
1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 2451344
[4-(1-aminoethyl)piperidin-1-yl]-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanone
CID 119517266
(3S)-1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 124695932
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone;oxalic acid
CID 2926890
4-[4-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 55963242
4-[[4-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37278956
1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 2451343
[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119538942
[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-(2-methylpiperidin-1-yl)methanone
CID 112793014

Frequently Asked Questions

What is the IUPAC name of [4-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]-thiophen-2-ylmethanone (CID 32903871) is [4-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]-thiophen-2-ylmethanone is Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)N1CCN(C(=O)c2cccs2)CC1.
What is the InChIKey of [4-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is VQQDIRIXVHKLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O2S/c1-15-20(16(2)27(24-15)14-17-6-3-4-7-18(17)23)22(29)26-11-9-25(10-12-26)21(28)19-8-5-13-30-19/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of [4-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]-thiophen-2-ylmethanone?
[4-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 442.97 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 32903871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).