N-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-hydroxy-3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide

C16H19N3O4S — CID 135855466

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-hydroxy-3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide
SMILESCc1ccc(-c2cc(C(=O)N[C@H]3CCS(=O)(=O)C3)[nH]n2)c(O)c1C
InChIInChI=1S/C16H19N3O4S/c1-9-3-4-12(15(20)10(9)2)13-7-14(19-18-13)16(21)17-11-5-6-24(22,23)8-11/h3-4,7,11,20H,5-6,8H2,1-2H3,(H,17,21)(H,18,19)/t11-/m0/s1
InChIKeyMPXMBRTTWHPIFJ-NSHDSACASA-N
MW349.41 g/mol
LogP1.32
Rot. Bonds3

About N-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-hydroxy-3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide

N-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-hydroxy-3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 135855466) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-hydroxy-3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-hydroxy-3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide
PubChem CID135855466
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-hydroxy-3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide
SMILESCc1ccc(-c2cc(C(=O)N[C@H]3CCS(=O)(=O)C3)[nH]n2)c(O)c1C
InChIInChI=1S/C16H19N3O4S/c1-9-3-4-12(15(20)10(9)2)13-7-14(19-18-13)16(21)17-11-5-6-24(22,23)8-11/h3-4,7,11,20H,5-6,8H2,1-2H3,(H,17,21)(H,18,19)/t11-/m0/s1
InChIKeyMPXMBRTTWHPIFJ-NSHDSACASA-N
XLogP1.32
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-hydroxy-3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide with MolForge

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide
CID 97264964
N-(1,1-dioxothiolan-3-yl)-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide
CID 91639012
3-(4-chlorophenyl)-N-(1,1-dioxothian-3-yl)-1H-pyrazole-5-carboxamide
CID 127319581
N-(1,1-dioxothiolan-3-yl)-3-hydroxy-4-methylbenzamide
CID 43176544
N-(1,1-dioxothiolan-3-yl)-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide
CID 110332099
N-(1,1-dioxothiolan-3-yl)-2-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidine-6-carboxamide
CID 110332453
N-[(3S)-1,1-dioxothiolan-3-yl]-3-methylthiophene-2-carboxamide
CID 30789391
N-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-1H-pyridazine-3-carboxamide
CID 30789067
6-(2,3-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide
CID 109351835
2-(2,3-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxamide
CID 109331384
N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethyl-2-(tetrazol-1-yl)benzamide
CID 96556851
N-(1,1-dioxothiolan-3-yl)-6-fluoro-1H-indole-2-carboxamide
CID 110852734

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-hydroxy-3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-hydroxy-3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide (CID 135855466) is N-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-hydroxy-3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-hydroxy-3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-hydroxy-3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide is Cc1ccc(-c2cc(C(=O)N[C@H]3CCS(=O)(=O)C3)[nH]n2)c(O)c1C.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-hydroxy-3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is MPXMBRTTWHPIFJ-NSHDSACASA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-9-3-4-12(15(20)10(9)2)13-7-14(19-18-13)16(21)17-11-5-6-24(22,23)8-11/h3-4,7,11,20H,5-6,8H2,1-2H3,(H,17,21)(H,18,19)/t11-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-hydroxy-3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-hydroxy-3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 349.41 g/mol, XLogP of 1.32, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-hydroxy-3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 135855466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).