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

C22H23N3O4S — CID 42476036

IUPAC1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]-5-phenylpyrazole-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2cc(-c3ccccc3)n([C@@H]3CCS(=O)(=O)C3)n2)cc1
InChIInChI=1S/C22H23N3O4S/c1-29-19-9-7-16(8-10-19)14-23-22(26)20-13-21(17-5-3-2-4-6-17)25(24-20)18-11-12-30(27,28)15-18/h2-10,13,18H,11-12,14-15H2,1H3,(H,23,26)/t18-/m1/s1
InChIKeyWKUZFLOMYMRPCI-GOSISDBHSA-N
MW425.51 g/mol
LogP2.85
Rot. Bonds6

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

1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]-5-phenylpyrazole-3-carboxamide (PubChem CID 42476036) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is 1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]-5-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]-5-phenylpyrazole-3-carboxamide
PubChem CID42476036
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Name1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]-5-phenylpyrazole-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2cc(-c3ccccc3)n([C@@H]3CCS(=O)(=O)C3)n2)cc1
InChIInChI=1S/C22H23N3O4S/c1-29-19-9-7-16(8-10-19)14-23-22(26)20-13-21(17-5-3-2-4-6-17)25(24-20)18-11-12-30(27,28)15-18/h2-10,13,18H,11-12,14-15H2,1H3,(H,23,26)/t18-/m1/s1
InChIKeyWKUZFLOMYMRPCI-GOSISDBHSA-N
XLogP2.85
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.85
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-phenylpyrazole-3-carboxamide
CID 42343543
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-(pyridin-3-ylmethyl)pyrazole-3-carboxamide
CID 42272353
N-[(2-chlorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 20997385
1-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(4-methoxyphenyl)ethyl]-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 51662434
1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)-N-prop-2-enylpyrazole-3-carboxamide
CID 42341803
N-(2,4-dimethoxyphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-phenylpyrazole-3-carboxamide
CID 42343549
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
N-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 20997349
N-[(4-chlorophenyl)methyl]-5-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide
CID 51662587
N-[(4-chlorophenyl)methyl]-5-(3,4-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
CID 50753701

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]-5-phenylpyrazole-3-carboxamide?
The IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]-5-phenylpyrazole-3-carboxamide (CID 42476036) is 1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]-5-phenylpyrazole-3-carboxamide.
What is the SMILES notation for 1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]-5-phenylpyrazole-3-carboxamide?
The canonical SMILES for 1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]-5-phenylpyrazole-3-carboxamide is COc1ccc(CNC(=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-[(4-methoxyphenyl)methyl]-5-phenylpyrazole-3-carboxamide?
The InChIKey is WKUZFLOMYMRPCI-GOSISDBHSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-29-19-9-7-16(8-10-19)14-23-22(26)20-13-21(17-5-3-2-4-6-17)25(24-20)18-11-12-30(27,28)15-18/h2-10,13,18H,11-12,14-15H2,1H3,(H,23,26)/t18-/m1/s1.
What are the key properties of 1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]-5-phenylpyrazole-3-carboxamide?
1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]-5-phenylpyrazole-3-carboxamide has a molecular weight of 425.51 g/mol, XLogP of 2.85, 6 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-[(4-methoxyphenyl)methyl]-5-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 42476036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).