N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-methylsulfanylbenzamide

C18H16N4O3S — CID 78837818

IUPACN-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)Nc2cc(C)nn2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H16N4O3S/c1-12-11-17(19-18(23)13-3-9-16(26-2)10-4-13)21(20-12)14-5-7-15(8-6-14)22(24)25/h3-11H,1-2H3,(H,19,23)
InChIKeyQPXQKXQABMPPMO-UHFFFAOYSA-N
MW368.42 g/mol
LogP4.06
Rot. Bonds5

About N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-methylsulfanylbenzamide

N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-methylsulfanylbenzamide (PubChem CID 78837818) has the molecular formula C18H16N4O3S and a molecular weight of 368.42 g/mol. Its IUPAC name is N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-methylsulfanylbenzamide
PubChem CID78837818
Molecular FormulaC18H16N4O3S
Molecular Weight368.42 g/mol
Exact Mass368.09
IUPAC NameN-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)Nc2cc(C)nn2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H16N4O3S/c1-12-11-17(19-18(23)13-3-9-16(26-2)10-4-13)21(20-12)14-5-7-15(8-6-14)22(24)25/h3-11H,1-2H3,(H,19,23)
InChIKeyQPXQKXQABMPPMO-UHFFFAOYSA-N
XLogP4.06
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-(trifluoromethyl)benzamide
CID 55508208
3,5-dimethyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
CID 55520402
4-(2,5-dioxopyrrolidin-1-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
CID 55507983
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-(trifluoromethylsulfonyl)benzamide
CID 55567376
6-(3,5-dimethylpyrazol-1-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]pyridine-3-carboxamide
CID 55668204
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-(phenoxymethyl)benzamide
CID 55508215
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-[methyl(phenyl)sulfamoyl]benzamide
CID 55508140
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-(pyrazol-1-ylmethyl)benzamide
CID 55520417
4-bromo-2-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
CID 112845068
N-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-4-nitrobenzamide
CID 42730471
3-methyl-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-4-nitrobenzamide
CID 43018544
4-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 55519474

Frequently Asked Questions

What is the IUPAC name of N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-methylsulfanylbenzamide?
The IUPAC name of N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-methylsulfanylbenzamide (CID 78837818) is N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-methylsulfanylbenzamide.
What is the SMILES notation for N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-methylsulfanylbenzamide?
The canonical SMILES for N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-methylsulfanylbenzamide is CSc1ccc(C(=O)Nc2cc(C)nn2-c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-methylsulfanylbenzamide?
The InChIKey is QPXQKXQABMPPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3S/c1-12-11-17(19-18(23)13-3-9-16(26-2)10-4-13)21(20-12)14-5-7-15(8-6-14)22(24)25/h3-11H,1-2H3,(H,19,23).
What are the key properties of N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-methylsulfanylbenzamide?
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-methylsulfanylbenzamide has a molecular weight of 368.42 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-methylsulfanylbenzamide is sourced from PubChem (CID 78837818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).