2-methyl-N-[5-methyl-2-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-3-yl]-3-nitrobenzamide

C18H16N6O4 — CID 78715121

IUPAC2-methyl-N-[5-methyl-2-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-3-yl]-3-nitrobenzamide
SMILESC=C1C(=O)N=C(n2nc(C)cc2NC(=O)c2cccc([N+](=O)[O-])c2C)N=C1C
InChIInChI=1S/C18H16N6O4/c1-9-8-15(23(22-9)18-19-12(4)10(2)16(25)21-18)20-17(26)13-6-5-7-14(11(13)3)24(27)28/h5-8H,2H2,1,3-4H3,(H,20,26)
InChIKeyZSJTXCGOYHWPQQ-UHFFFAOYSA-N
MW380.36 g/mol
LogP2.42
Rot. Bonds3

About 2-methyl-N-[5-methyl-2-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-3-yl]-3-nitrobenzamide

2-methyl-N-[5-methyl-2-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-3-yl]-3-nitrobenzamide (PubChem CID 78715121) has the molecular formula C18H16N6O4 and a molecular weight of 380.36 g/mol. Its IUPAC name is 2-methyl-N-[5-methyl-2-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-3-yl]-3-nitrobenzamide.

Molecular Properties

Compound Name2-methyl-N-[5-methyl-2-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-3-yl]-3-nitrobenzamide
PubChem CID78715121
Molecular FormulaC18H16N6O4
Molecular Weight380.36 g/mol
Exact Mass380.12
IUPAC Name2-methyl-N-[5-methyl-2-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-3-yl]-3-nitrobenzamide
SMILESC=C1C(=O)N=C(n2nc(C)cc2NC(=O)c2cccc([N+](=O)[O-])c2C)N=C1C
InChIInChI=1S/C18H16N6O4/c1-9-8-15(23(22-9)18-19-12(4)10(2)16(25)21-18)20-17(26)13-6-5-7-14(11(13)3)24(27)28/h5-8H,2H2,1,3-4H3,(H,20,26)
InChIKeyZSJTXCGOYHWPQQ-UHFFFAOYSA-N
XLogP2.42
TPSA131.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-3-yl]naphthalene-1-carboxamide
CID 78715153
N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-methyl-3-nitrobenzamide
CID 55377865
4-(diethylsulfamoyl)-N-[5-methyl-2-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-3-yl]benzamide
CID 73451704
N-[5-methyl-2-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-3-yl]-4-piperidin-1-ylsulfonylbenzamide
CID 73451706
(E)-3-(3,4-dimethoxyphenyl)-N-[5-methyl-2-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-3-yl]prop-2-enamide
CID 167997407
N-[(2-chlorophenyl)methyl]-N'-[5-methyl-2-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-3-yl]oxamide
CID 73339957
2-methyl-N-[3-[(2-methyl-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3644824
N-[(4-fluorophenyl)methyl]-N'-[5-methyl-2-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-3-yl]oxamide
CID 73339958
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-methyl-3-nitrobenzamide
CID 51275512
2-methyl-N-(4-methylphenyl)-3-nitrobenzamide
CID 779960
[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7795046
N-[2-(3,5-dimethylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]-2-methyl-3-nitrobenzamide
CID 52647576

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[5-methyl-2-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-3-yl]-3-nitrobenzamide?
The IUPAC name of 2-methyl-N-[5-methyl-2-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-3-yl]-3-nitrobenzamide (CID 78715121) is 2-methyl-N-[5-methyl-2-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-3-yl]-3-nitrobenzamide.
What is the SMILES notation for 2-methyl-N-[5-methyl-2-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-3-yl]-3-nitrobenzamide?
The canonical SMILES for 2-methyl-N-[5-methyl-2-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-3-yl]-3-nitrobenzamide is C=C1C(=O)N=C(n2nc(C)cc2NC(=O)c2cccc([N+](=O)[O-])c2C)N=C1C.
What is the InChIKey of 2-methyl-N-[5-methyl-2-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-3-yl]-3-nitrobenzamide?
The InChIKey is ZSJTXCGOYHWPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O4/c1-9-8-15(23(22-9)18-19-12(4)10(2)16(25)21-18)20-17(26)13-6-5-7-14(11(13)3)24(27)28/h5-8H,2H2,1,3-4H3,(H,20,26).
What are the key properties of 2-methyl-N-[5-methyl-2-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-3-yl]-3-nitrobenzamide?
2-methyl-N-[5-methyl-2-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-3-yl]-3-nitrobenzamide has a molecular weight of 380.36 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[5-methyl-2-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-3-yl]-3-nitrobenzamide is sourced from PubChem (CID 78715121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).