N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-(4-nitrophenyl)sulfanylacetamide

C13H14N4O3S — CID 115610123

IUPACN-(4,5-dimethyl-1H-pyrazol-3-yl)-2-(4-nitrophenyl)sulfanylacetamide
SMILESCc1[nH]nc(NC(=O)CSc2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C13H14N4O3S/c1-8-9(2)15-16-13(8)14-12(18)7-21-11-5-3-10(4-6-11)17(19)20/h3-6H,7H2,1-2H3,(H2,14,15,16,18)
InChIKeyPMDRMPFVQNQKGL-UHFFFAOYSA-N
MW306.35 g/mol
LogP2.67
Rot. Bonds5

About N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-(4-nitrophenyl)sulfanylacetamide

N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-(4-nitrophenyl)sulfanylacetamide (PubChem CID 115610123) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-(4-nitrophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-1H-pyrazol-3-yl)-2-(4-nitrophenyl)sulfanylacetamide
PubChem CID115610123
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC NameN-(4,5-dimethyl-1H-pyrazol-3-yl)-2-(4-nitrophenyl)sulfanylacetamide
SMILESCc1[nH]nc(NC(=O)CSc2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C13H14N4O3S/c1-8-9(2)15-16-13(8)14-12(18)7-21-11-5-3-10(4-6-11)17(19)20/h3-6H,7H2,1-2H3,(H2,14,15,16,18)
InChIKeyPMDRMPFVQNQKGL-UHFFFAOYSA-N
XLogP2.67
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4,5-dimethyl-1H-pyrazol-3-yl)-3-(4-nitrophenyl)urea
CID 104620513
N-[4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]phenyl]propanamide
CID 55788390
N-(2,5-dimethylpyrrol-1-yl)-2-(4-nitrophenyl)sulfanylacetamide
CID 43822413
2-(4-hydroxyphenyl)sulfanyl-N-(4-nitrophenyl)acetamide
CID 61032368
N-(2,6-diethylphenyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 26880535
2-chloro-N-(4,5-dimethyl-1H-pyrazol-3-yl)-5-nitrobenzamide
CID 115622239
3,3-dimethyl-N-[4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylphenyl]butanamide
CID 19631057
2-(4-fluorophenyl)sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide
CID 7228803
N-(2-ethyl-6-methylphenyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 2553207
N-(4-nitrophenyl)-2-phenylsulfanylacetamide
CID 3879245
2-(4-nitrophenyl)sulfanyl-N-(2-oxo-1H-pyridin-3-yl)acetamide
CID 51101089
N-(2,5-difluorophenyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 26360934

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-(4-nitrophenyl)sulfanylacetamide?
The IUPAC name of N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-(4-nitrophenyl)sulfanylacetamide (CID 115610123) is N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-(4-nitrophenyl)sulfanylacetamide.
What is the SMILES notation for N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-(4-nitrophenyl)sulfanylacetamide?
The canonical SMILES for N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-(4-nitrophenyl)sulfanylacetamide is Cc1[nH]nc(NC(=O)CSc2ccc([N+](=O)[O-])cc2)c1C.
What is the InChIKey of N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-(4-nitrophenyl)sulfanylacetamide?
The InChIKey is PMDRMPFVQNQKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-8-9(2)15-16-13(8)14-12(18)7-21-11-5-3-10(4-6-11)17(19)20/h3-6H,7H2,1-2H3,(H2,14,15,16,18).
What are the key properties of N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-(4-nitrophenyl)sulfanylacetamide?
N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-(4-nitrophenyl)sulfanylacetamide has a molecular weight of 306.35 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-(4-nitrophenyl)sulfanylacetamide is sourced from PubChem (CID 115610123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).