N-methyl-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-nitrobenzamide

C19H18N4O3 — CID 66574092

IUPACN-methyl-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-nitrobenzamide
SMILESCc1ccc(-n2nc(C)cc2N(C)C(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H18N4O3/c1-13-8-10-15(11-9-13)22-18(12-14(2)20-22)21(3)19(24)16-6-4-5-7-17(16)23(25)26/h4-12H,1-3H3
InChIKeyYHNMISRPOMFKDH-UHFFFAOYSA-N
MW350.38 g/mol
LogP3.67
Rot. Bonds4

About N-methyl-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-nitrobenzamide

N-methyl-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-nitrobenzamide (PubChem CID 66574092) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is N-methyl-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-methyl-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-nitrobenzamide
PubChem CID66574092
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC NameN-methyl-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-nitrobenzamide
SMILESCc1ccc(-n2nc(C)cc2N(C)C(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H18N4O3/c1-13-8-10-15(11-9-13)22-18(12-14(2)20-22)21(3)19(24)16-6-4-5-7-17(16)23(25)26/h4-12H,1-3H3
InChIKeyYHNMISRPOMFKDH-UHFFFAOYSA-N
XLogP3.67
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 53.67
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-nitrobenzamide?
The IUPAC name of N-methyl-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-nitrobenzamide (CID 66574092) is N-methyl-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-nitrobenzamide.
What is the SMILES notation for N-methyl-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-nitrobenzamide?
The canonical SMILES for N-methyl-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-nitrobenzamide is Cc1ccc(-n2nc(C)cc2N(C)C(=O)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of N-methyl-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-nitrobenzamide?
The InChIKey is YHNMISRPOMFKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3/c1-13-8-10-15(11-9-13)22-18(12-14(2)20-22)21(3)19(24)16-6-4-5-7-17(16)23(25)26/h4-12H,1-3H3.
What are the key properties of N-methyl-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-nitrobenzamide?
N-methyl-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-nitrobenzamide has a molecular weight of 350.38 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-nitrobenzamide is sourced from PubChem (CID 66574092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).