1-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(4-methoxyphenyl)ethyl]-5-phenylpyrazole-3-carboxamide

C23H25N3O4S — CID 42343543

IUPAC1-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(4-methoxyphenyl)ethyl]-5-phenylpyrazole-3-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cc(-c3ccccc3)n([C@@H]3CCS(=O)(=O)C3)n2)cc1
InChIInChI=1S/C23H25N3O4S/c1-30-20-9-7-17(8-10-20)11-13-24-23(27)21-15-22(18-5-3-2-4-6-18)26(25-21)19-12-14-31(28,29)16-19/h2-10,15,19H,11-14,16H2,1H3,(H,24,27)/t19-/m1/s1
InChIKeyOVOXTPHEEWZGMX-LJQANCHMSA-N
MW439.54 g/mol
LogP2.89
Rot. Bonds7

About 1-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(4-methoxyphenyl)ethyl]-5-phenylpyrazole-3-carboxamide

1-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(4-methoxyphenyl)ethyl]-5-phenylpyrazole-3-carboxamide (PubChem CID 42343543) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is 1-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(4-methoxyphenyl)ethyl]-5-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(4-methoxyphenyl)ethyl]-5-phenylpyrazole-3-carboxamide
PubChem CID42343543
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Name1-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(4-methoxyphenyl)ethyl]-5-phenylpyrazole-3-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cc(-c3ccccc3)n([C@@H]3CCS(=O)(=O)C3)n2)cc1
InChIInChI=1S/C23H25N3O4S/c1-30-20-9-7-17(8-10-20)11-13-24-23(27)21-15-22(18-5-3-2-4-6-18)26(25-21)19-12-14-31(28,29)16-19/h2-10,15,19H,11-14,16H2,1H3,(H,24,27)/t19-/m1/s1
InChIKeyOVOXTPHEEWZGMX-LJQANCHMSA-N
XLogP2.89
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(4-methoxyphenyl)ethyl]-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 51662434
1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]-5-phenylpyrazole-3-carboxamide
CID 42476036
1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide
CID 95860126
1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)-N-prop-2-enylpyrazole-3-carboxamide
CID 42341803
N-[(2-chlorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 20997385
N-(2,4-dimethoxyphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-phenylpyrazole-3-carboxamide
CID 42343549
1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide
CID 42272353
N-[2-(4-chlorophenyl)ethyl]-5-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide
CID 51662622
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
5-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)pyrazole-3-carboxamide
CID 51662571
N-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 20997349

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(4-methoxyphenyl)ethyl]-5-phenylpyrazole-3-carboxamide?
The IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(4-methoxyphenyl)ethyl]-5-phenylpyrazole-3-carboxamide (CID 42343543) is 1-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(4-methoxyphenyl)ethyl]-5-phenylpyrazole-3-carboxamide.
What is the SMILES notation for 1-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(4-methoxyphenyl)ethyl]-5-phenylpyrazole-3-carboxamide?
The canonical SMILES for 1-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(4-methoxyphenyl)ethyl]-5-phenylpyrazole-3-carboxamide is COc1ccc(CCNC(=O)c2cc(-c3ccccc3)n([C@@H]3CCS(=O)(=O)C3)n2)cc1.
What is the InChIKey of 1-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(4-methoxyphenyl)ethyl]-5-phenylpyrazole-3-carboxamide?
The InChIKey is OVOXTPHEEWZGMX-LJQANCHMSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-30-20-9-7-17(8-10-20)11-13-24-23(27)21-15-22(18-5-3-2-4-6-18)26(25-21)19-12-14-31(28,29)16-19/h2-10,15,19H,11-14,16H2,1H3,(H,24,27)/t19-/m1/s1.
What are the key properties of 1-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(4-methoxyphenyl)ethyl]-5-phenylpyrazole-3-carboxamide?
1-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(4-methoxyphenyl)ethyl]-5-phenylpyrazole-3-carboxamide has a molecular weight of 439.54 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(4-methoxyphenyl)ethyl]-5-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 42343543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).