1-[4-[3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one

C26H30N4O3 — CID 52573416

IUPAC1-[4-[3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCOc1cccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN(C(=O)C(C)(C)C)CC2)c1
InChIInChI=1S/C26H30N4O3/c1-26(2,3)25(32)29-15-13-28(14-16-29)24(31)22-18-30(20-10-6-5-7-11-20)27-23(22)19-9-8-12-21(17-19)33-4/h5-12,17-18H,13-16H2,1-4H3
InChIKeyIUUHMATUOJMBAK-UHFFFAOYSA-N
MW446.55 g/mol
LogP3.88
Rot. Bonds4

About 1-[4-[3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one

1-[4-[3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 52573416) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is 1-[4-[3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-[3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID52573416
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Name1-[4-[3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCOc1cccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN(C(=O)C(C)(C)C)CC2)c1
InChIInChI=1S/C26H30N4O3/c1-26(2,3)25(32)29-15-13-28(14-16-29)24(31)22-18-30(20-10-6-5-7-11-20)27-23(22)19-9-8-12-21(17-19)33-4/h5-12,17-18H,13-16H2,1-4H3
InChIKeyIUUHMATUOJMBAK-UHFFFAOYSA-N
XLogP3.88
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 43002761
(1,3-diphenylpyrazol-4-yl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38574762
1,4-diazepan-1-yl-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone;hydrochloride
CID 119417117
N,N-diethyl-4-[3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazine-1-sulfonamide
CID 24598452
(3S)-1-[3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 124693422
1-[3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]-N-phenylpiperidine-4-carboxamide
CID 46664061
[4-(1,3-diphenylpyrazole-4-carbonyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 38320860
[(2S)-2-ethylmorpholin-4-yl]-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone
CID 38002651
[3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 26245495
[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124613068
[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-(2-methylpiperidin-1-yl)methanone
CID 112793080
[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-pyrrolidin-1-ylmethanone
CID 29200826

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-[3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one (CID 52573416) is 1-[4-[3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-[3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-[3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one is COc1cccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN(C(=O)C(C)(C)C)CC2)c1.
What is the InChIKey of 1-[4-[3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is IUUHMATUOJMBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-26(2,3)25(32)29-15-13-28(14-16-29)24(31)22-18-30(20-10-6-5-7-11-20)27-23(22)19-9-8-12-21(17-19)33-4/h5-12,17-18H,13-16H2,1-4H3.
What are the key properties of 1-[4-[3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
1-[4-[3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 446.55 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 52573416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).