N-[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]-4-nitrobenzamide

C16H14N6O4 — CID 86261834

IUPACN-[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]-4-nitrobenzamide
SMILESCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C16H14N6O4/c1-9-8-14(23)19-16(17-9)21-13(7-10(2)20-21)18-15(24)11-3-5-12(6-4-11)22(25)26/h3-8H,1-2H3,(H,18,24)(H,17,19,23)
InChIKeyDVSORDYVUKAQGU-UHFFFAOYSA-N
MW354.33 g/mol
LogP1.73
Rot. Bonds4

About N-[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]-4-nitrobenzamide

N-[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]-4-nitrobenzamide (PubChem CID 86261834) has the molecular formula C16H14N6O4 and a molecular weight of 354.33 g/mol. Its IUPAC name is N-[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]-4-nitrobenzamide
PubChem CID86261834
Molecular FormulaC16H14N6O4
Molecular Weight354.33 g/mol
Exact Mass354.11
IUPAC NameN-[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]-4-nitrobenzamide
SMILESCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C16H14N6O4/c1-9-8-14(23)19-16(17-9)21-13(7-10(2)20-21)18-15(24)11-3-5-12(6-4-11)22(25)26/h3-8H,1-2H3,(H,18,24)(H,17,19,23)
InChIKeyDVSORDYVUKAQGU-UHFFFAOYSA-N
XLogP1.73
TPSA135.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]-3-nitrobenzamide
CID 135870144
4-tert-butyl-N-[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]benzamide
CID 135870128
4-methoxy-N-[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]benzamide
CID 135752921
N-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-4-nitrobenzamide
CID 135551873
3-methyl-N-[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]benzamide
CID 135870125
3-fluoro-N-[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]benzamide
CID 135752930
2-methyl-N-[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]benzamide
CID 135752917
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-methylsulfanylbenzamide
CID 78837818
2-bromo-N-[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]benzamide
CID 135870137
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-(trifluoromethyl)benzamide
CID 55508208
2-fluoro-N-[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]benzamide
CID 135752929

Frequently Asked Questions

What is the IUPAC name of N-[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]-4-nitrobenzamide?
The IUPAC name of N-[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]-4-nitrobenzamide (CID 86261834) is N-[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]-4-nitrobenzamide?
The canonical SMILES for N-[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]-4-nitrobenzamide is Cc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of N-[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]-4-nitrobenzamide?
The InChIKey is DVSORDYVUKAQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O4/c1-9-8-14(23)19-16(17-9)21-13(7-10(2)20-21)18-15(24)11-3-5-12(6-4-11)22(25)26/h3-8H,1-2H3,(H,18,24)(H,17,19,23).
What are the key properties of N-[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]-4-nitrobenzamide?
N-[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]-4-nitrobenzamide has a molecular weight of 354.33 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]-4-nitrobenzamide is sourced from PubChem (CID 86261834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).