5-[(E)-2-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]ethenyl]-6-nitro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C19H17N7O3 — CID 18532036

IUPAC5-[(E)-2-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]ethenyl]-6-nitro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1ccc(-n2nc(C)c(/C=C/c3nc4nc[nH]n4c(=O)c3[N+](=O)[O-])c2C)cc1
InChIInChI=1S/C19H17N7O3/c1-11-4-6-14(7-5-11)24-13(3)15(12(2)23-24)8-9-16-17(26(28)29)18(27)25-19(22-16)20-10-21-25/h4-10H,1-3H3,(H,20,21,22)/b9-8+
InChIKeyOGNAIXXTIDVZNF-CMDGGOBGSA-N
MW391.39 g/mol
LogP2.61
Rot. Bonds4

About 5-[(E)-2-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]ethenyl]-6-nitro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-[(E)-2-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]ethenyl]-6-nitro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 18532036) has the molecular formula C19H17N7O3 and a molecular weight of 391.39 g/mol. Its IUPAC name is 5-[(E)-2-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]ethenyl]-6-nitro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(E)-2-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]ethenyl]-6-nitro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID18532036
Molecular FormulaC19H17N7O3
Molecular Weight391.39 g/mol
Exact Mass391.14
IUPAC Name5-[(E)-2-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]ethenyl]-6-nitro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1ccc(-n2nc(C)c(/C=C/c3nc4nc[nH]n4c(=O)c3[N+](=O)[O-])c2C)cc1
InChIInChI=1S/C19H17N7O3/c1-11-4-6-14(7-5-11)24-13(3)15(12(2)23-24)8-9-16-17(26(28)29)18(27)25-19(22-16)20-10-21-25/h4-10H,1-3H3,(H,20,21,22)/b9-8+
InChIKeyOGNAIXXTIDVZNF-CMDGGOBGSA-N
XLogP2.61
TPSA124.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 5-[(E)-2-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]ethenyl]-6-nitro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[(E)-2-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]ethenyl]-6-nitro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 18532036) is 5-[(E)-2-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]ethenyl]-6-nitro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[(E)-2-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]ethenyl]-6-nitro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[(E)-2-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]ethenyl]-6-nitro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1ccc(-n2nc(C)c(/C=C/c3nc4nc[nH]n4c(=O)c3[N+](=O)[O-])c2C)cc1.
What is the InChIKey of 5-[(E)-2-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]ethenyl]-6-nitro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is OGNAIXXTIDVZNF-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H17N7O3/c1-11-4-6-14(7-5-11)24-13(3)15(12(2)23-24)8-9-16-17(26(28)29)18(27)25-19(22-16)20-10-21-25/h4-10H,1-3H3,(H,20,21,22)/b9-8+.
What are the key properties of 5-[(E)-2-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]ethenyl]-6-nitro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[(E)-2-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]ethenyl]-6-nitro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 391.39 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]ethenyl]-6-nitro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 18532036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).