N'-[(3S)-1,1-dioxothiolane-3-carbonyl]-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbohydrazide

C19H24N4O4S — CID 9083217

IUPACN'-[(3S)-1,1-dioxothiolane-3-carbonyl]-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbohydrazide
SMILESCc1ccc(Cn2nc(C)c(C(=O)NNC(=O)[C@@H]3CCS(=O)(=O)C3)c2C)cc1
InChIInChI=1S/C19H24N4O4S/c1-12-4-6-15(7-5-12)10-23-14(3)17(13(2)22-23)19(25)21-20-18(24)16-8-9-28(26,27)11-16/h4-7,16H,8-11H2,1-3H3,(H,20,24)(H,21,25)/t16-/m1/s1
InChIKeyZEBJWLDUASKZHN-MRXNPFEDSA-N
MW404.49 g/mol
LogP1.05
Rot. Bonds4

About N'-[(3S)-1,1-dioxothiolane-3-carbonyl]-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbohydrazide

N'-[(3S)-1,1-dioxothiolane-3-carbonyl]-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbohydrazide (PubChem CID 9083217) has the molecular formula C19H24N4O4S and a molecular weight of 404.49 g/mol. Its IUPAC name is N'-[(3S)-1,1-dioxothiolane-3-carbonyl]-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbohydrazide.

Molecular Properties

Compound NameN'-[(3S)-1,1-dioxothiolane-3-carbonyl]-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbohydrazide
PubChem CID9083217
Molecular FormulaC19H24N4O4S
Molecular Weight404.49 g/mol
Exact Mass404.15
IUPAC NameN'-[(3S)-1,1-dioxothiolane-3-carbonyl]-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbohydrazide
SMILESCc1ccc(Cn2nc(C)c(C(=O)NNC(=O)[C@@H]3CCS(=O)(=O)C3)c2C)cc1
InChIInChI=1S/C19H24N4O4S/c1-12-4-6-15(7-5-12)10-23-14(3)17(13(2)22-23)19(25)21-20-18(24)16-8-9-28(26,27)11-16/h4-7,16H,8-11H2,1-3H3,(H,20,24)(H,21,25)/t16-/m1/s1
InChIKeyZEBJWLDUASKZHN-MRXNPFEDSA-N
XLogP1.05
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(3S)-1,1-dioxothiolane-3-carbonyl]-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbohydrazide?
The IUPAC name of N'-[(3S)-1,1-dioxothiolane-3-carbonyl]-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbohydrazide (CID 9083217) is N'-[(3S)-1,1-dioxothiolane-3-carbonyl]-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbohydrazide.
What is the SMILES notation for N'-[(3S)-1,1-dioxothiolane-3-carbonyl]-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbohydrazide?
The canonical SMILES for N'-[(3S)-1,1-dioxothiolane-3-carbonyl]-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbohydrazide is Cc1ccc(Cn2nc(C)c(C(=O)NNC(=O)[C@@H]3CCS(=O)(=O)C3)c2C)cc1.
What is the InChIKey of N'-[(3S)-1,1-dioxothiolane-3-carbonyl]-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbohydrazide?
The InChIKey is ZEBJWLDUASKZHN-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H24N4O4S/c1-12-4-6-15(7-5-12)10-23-14(3)17(13(2)22-23)19(25)21-20-18(24)16-8-9-28(26,27)11-16/h4-7,16H,8-11H2,1-3H3,(H,20,24)(H,21,25)/t16-/m1/s1.
What are the key properties of N'-[(3S)-1,1-dioxothiolane-3-carbonyl]-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbohydrazide?
N'-[(3S)-1,1-dioxothiolane-3-carbonyl]-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbohydrazide has a molecular weight of 404.49 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3S)-1,1-dioxothiolane-3-carbonyl]-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbohydrazide is sourced from PubChem (CID 9083217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).