4-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-2-one

C22H22N4O4 — CID 31096486

IUPAC4-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-2-one
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCNC(=O)C2)cc1OC
InChIInChI=1S/C22H22N4O4/c1-29-18-9-8-15(12-19(18)30-2)21-17(22(28)25-11-10-23-20(27)14-25)13-26(24-21)16-6-4-3-5-7-16/h3-9,12-13H,10-11,14H2,1-2H3,(H,23,27)
InChIKeyZKKSPEZGKPQUQW-UHFFFAOYSA-N
MW406.44 g/mol
LogP2.13
Rot. Bonds5

About 4-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-2-one

4-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-2-one (PubChem CID 31096486) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is 4-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-2-one.

Molecular Properties

Compound Name4-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-2-one
PubChem CID31096486
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name4-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-2-one
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCNC(=O)C2)cc1OC
InChIInChI=1S/C22H22N4O4/c1-29-18-9-8-15(12-19(18)30-2)21-17(22(28)25-11-10-23-20(27)14-25)13-26(24-21)16-6-4-3-5-7-16/h3-9,12-13H,10-11,14H2,1-2H3,(H,23,27)
InChIKeyZKKSPEZGKPQUQW-UHFFFAOYSA-N
XLogP2.13
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 55469903
[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 24667286
ethyl 1-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperidine-4-carboxylate
CID 27555135
3-(3,4-dimethoxyphenyl)-1-phenyl-N-pyrrolidin-3-ylpyrazole-4-carboxamide;hydrochloride
CID 119452890
[3-(2,5-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-piperazin-1-ylmethanone
CID 119402162
N'-benzoyl-3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carbohydrazide
CID 43012762
3-(3,4-dimethoxyphenyl)-N-methyl-N-(1-methylpiperidin-4-yl)-1-phenylpyrazole-4-carboxamide
CID 112795990
N-(2-amino-2-oxoethyl)-3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 9296494
N-(4-acetamidophenyl)-3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 29195602
4-(2,3,4-trimethoxybenzoyl)piperazin-2-one
CID 31096069
[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-pyrrolidin-1-ylmethanone
CID 29200826
1,4-diazepan-1-yl-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone;hydrochloride
CID 119417117

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-2-one?
The IUPAC name of 4-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-2-one (CID 31096486) is 4-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-2-one.
What is the SMILES notation for 4-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-2-one?
The canonical SMILES for 4-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-2-one is COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCNC(=O)C2)cc1OC.
What is the InChIKey of 4-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-2-one?
The InChIKey is ZKKSPEZGKPQUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-29-18-9-8-15(12-19(18)30-2)21-17(22(28)25-11-10-23-20(27)14-25)13-26(24-21)16-6-4-3-5-7-16/h3-9,12-13H,10-11,14H2,1-2H3,(H,23,27).
What are the key properties of 4-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-2-one?
4-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-2-one has a molecular weight of 406.44 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-2-one is sourced from PubChem (CID 31096486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).