1-[4-[1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carbonyl]piperazin-1-yl]ethanone

C21H26N4O5S — CID 42341876

IUPAC1-[4-[1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carbonyl]piperazin-1-yl]ethanone
SMILESCOc1ccc(-c2cc(C(=O)N3CCN(C(C)=O)CC3)nn2[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H26N4O5S/c1-15(26)23-8-10-24(11-9-23)21(27)19-13-20(16-3-5-18(30-2)6-4-16)25(22-19)17-7-12-31(28,29)14-17/h3-6,13,17H,7-12,14H2,1-2H3/t17-/m1/s1
InChIKeyINEXIOGPKINKMF-QGZVFWFLSA-N
MW446.53 g/mol
LogP1.22
Rot. Bonds4

About 1-[4-[1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carbonyl]piperazin-1-yl]ethanone

1-[4-[1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carbonyl]piperazin-1-yl]ethanone (PubChem CID 42341876) has the molecular formula C21H26N4O5S and a molecular weight of 446.53 g/mol. Its IUPAC name is 1-[4-[1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carbonyl]piperazin-1-yl]ethanone
PubChem CID42341876
Molecular FormulaC21H26N4O5S
Molecular Weight446.53 g/mol
Exact Mass446.16
IUPAC Name1-[4-[1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carbonyl]piperazin-1-yl]ethanone
SMILESCOc1ccc(-c2cc(C(=O)N3CCN(C(C)=O)CC3)nn2[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H26N4O5S/c1-15(26)23-8-10-24(11-9-23)21(27)19-13-20(16-3-5-18(30-2)6-4-16)25(22-19)17-7-12-31(28,29)14-17/h3-6,13,17H,7-12,14H2,1-2H3/t17-/m1/s1
InChIKeyINEXIOGPKINKMF-QGZVFWFLSA-N
XLogP1.22
TPSA101.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazol-3-yl]-piperidin-1-ylmethanone
CID 42341820
[1-(1,1-dioxothiolan-3-yl)-5-(4-methoxyphenyl)pyrazol-3-yl]-piperidin-1-ylmethanone
CID 17016067
[1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazol-3-yl]-pyrrolidin-1-ylmethanone
CID 50753410
[1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazol-3-yl]-piperidin-1-ylmethanone
CID 51662389
1-(1,1-dioxothiolan-3-yl)-N,5-bis(4-methoxyphenyl)pyrazole-3-carboxamide
CID 20997352
N-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 42341833
[1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 51662445
1-[4-[1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-3-carbonyl]piperazin-1-yl]ethanone
CID 110390732
N-(4-acetylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 42341728
N-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 20997349
1-(1,1-dioxothiolan-3-yl)-5-(4-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)pyrazole-3-carboxamide
CID 17016068
1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)-N-prop-2-enylpyrazole-3-carboxamide
CID 42341803

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carbonyl]piperazin-1-yl]ethanone (CID 42341876) is 1-[4-[1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carbonyl]piperazin-1-yl]ethanone is COc1ccc(-c2cc(C(=O)N3CCN(C(C)=O)CC3)nn2[C@@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 1-[4-[1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is INEXIOGPKINKMF-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H26N4O5S/c1-15(26)23-8-10-24(11-9-23)21(27)19-13-20(16-3-5-18(30-2)6-4-16)25(22-19)17-7-12-31(28,29)14-17/h3-6,13,17H,7-12,14H2,1-2H3/t17-/m1/s1.
What are the key properties of 1-[4-[1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carbonyl]piperazin-1-yl]ethanone?
1-[4-[1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 446.53 g/mol, XLogP of 1.22, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 42341876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).