N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbohydrazide

C20H26N4O4S — CID 8939553

IUPACN'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbohydrazide
SMILESCc1ccc(Cn2nc(C)c(C(=O)NNC(=O)C[C@@H]3CCS(=O)(=O)C3)c2C)cc1
InChIInChI=1S/C20H26N4O4S/c1-13-4-6-16(7-5-13)11-24-15(3)19(14(2)23-24)20(26)22-21-18(25)10-17-8-9-29(27,28)12-17/h4-7,17H,8-12H2,1-3H3,(H,21,25)(H,22,26)/t17-/m0/s1
InChIKeyTUXMKVLZIWNXER-KRWDZBQOSA-N
MW418.52 g/mol
LogP1.44
Rot. Bonds5

About N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbohydrazide

N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbohydrazide (PubChem CID 8939553) has the molecular formula C20H26N4O4S and a molecular weight of 418.52 g/mol. Its IUPAC name is N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbohydrazide.

Molecular Properties

Compound NameN'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbohydrazide
PubChem CID8939553
Molecular FormulaC20H26N4O4S
Molecular Weight418.52 g/mol
Exact Mass418.17
IUPAC NameN'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbohydrazide
SMILESCc1ccc(Cn2nc(C)c(C(=O)NNC(=O)C[C@@H]3CCS(=O)(=O)C3)c2C)cc1
InChIInChI=1S/C20H26N4O4S/c1-13-4-6-16(7-5-13)11-24-15(3)19(14(2)23-24)20(26)22-21-18(25)10-17-8-9-29(27,28)12-17/h4-7,17H,8-12H2,1-3H3,(H,21,25)(H,22,26)/t17-/m0/s1
InChIKeyTUXMKVLZIWNXER-KRWDZBQOSA-N
XLogP1.44
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 51.44
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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Related Compounds

N'-[(3S)-1,1-dioxothiolane-3-carbonyl]-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbohydrazide
CID 9083217
N-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 8868683
3,5-dimethyl-1-[(4-methylphenyl)methyl]-N-piperidin-1-ylpyrazole-4-carboxamide
CID 9271721
N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,7-dimethylquinoline-3-carbohydrazide
CID 55650196
4-[(1,3-dioxoisoindol-2-yl)methyl]-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]benzohydrazide
CID 36750167
N'-(3,5-dimethoxybenzoyl)-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbohydrazide
CID 9328488
N'-[2-(2,5-dimethylphenoxy)acetyl]-2-(1,1-dioxothiolan-3-yl)acetohydrazide
CID 55395780
5-chloro-N-(1,1-dioxothiolan-3-yl)-N,3-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 18268559
2-[(3R)-1,1-dioxothiolan-3-yl]-N'-(4-methylphenyl)sulfonylacetohydrazide
CID 7223056
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 2471558
N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-fluoro-4-methylbenzohydrazide
CID 8940088
N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-fluoro-4-methylbenzohydrazide
CID 8940091

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbohydrazide?
The IUPAC name of N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbohydrazide (CID 8939553) is N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbohydrazide.
What is the SMILES notation for N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbohydrazide?
The canonical SMILES for N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbohydrazide is Cc1ccc(Cn2nc(C)c(C(=O)NNC(=O)C[C@@H]3CCS(=O)(=O)C3)c2C)cc1.
What is the InChIKey of N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbohydrazide?
The InChIKey is TUXMKVLZIWNXER-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H26N4O4S/c1-13-4-6-16(7-5-13)11-24-15(3)19(14(2)23-24)20(26)22-21-18(25)10-17-8-9-29(27,28)12-17/h4-7,17H,8-12H2,1-3H3,(H,21,25)(H,22,26)/t17-/m0/s1.
What are the key properties of N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbohydrazide?
N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbohydrazide has a molecular weight of 418.52 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbohydrazide is sourced from PubChem (CID 8939553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).