1,3-dimethyl-5-(5-methyl-3-phenylpyrazol-1-yl)-4-nitropyrazole

C15H15N5O2 — CID 177460733

IUPAC1,3-dimethyl-5-(5-methyl-3-phenylpyrazol-1-yl)-4-nitropyrazole
SMILESCc1nn(C)c(-n2nc(-c3ccccc3)cc2C)c1[N+](=O)[O-]
InChIInChI=1S/C15H15N5O2/c1-10-9-13(12-7-5-4-6-8-12)17-19(10)15-14(20(21)22)11(2)16-18(15)3/h4-9H,1-3H3
InChIKeyPJJCGTOBFMFGOQ-UHFFFAOYSA-N
MW297.32 g/mol
LogP2.80
Rot. Bonds3

About 1,3-dimethyl-5-(5-methyl-3-phenylpyrazol-1-yl)-4-nitropyrazole

1,3-dimethyl-5-(5-methyl-3-phenylpyrazol-1-yl)-4-nitropyrazole (PubChem CID 177460733) has the molecular formula C15H15N5O2 and a molecular weight of 297.32 g/mol. Its IUPAC name is 1,3-dimethyl-5-(5-methyl-3-phenylpyrazol-1-yl)-4-nitropyrazole.

Molecular Properties

Compound Name1,3-dimethyl-5-(5-methyl-3-phenylpyrazol-1-yl)-4-nitropyrazole
PubChem CID177460733
Molecular FormulaC15H15N5O2
Molecular Weight297.32 g/mol
Exact Mass297.12
IUPAC Name1,3-dimethyl-5-(5-methyl-3-phenylpyrazol-1-yl)-4-nitropyrazole
SMILESCc1nn(C)c(-n2nc(-c3ccccc3)cc2C)c1[N+](=O)[O-]
InChIInChI=1S/C15H15N5O2/c1-10-9-13(12-7-5-4-6-8-12)17-19(10)15-14(20(21)22)11(2)16-18(15)3/h4-9H,1-3H3
InChIKeyPJJCGTOBFMFGOQ-UHFFFAOYSA-N
XLogP2.80
TPSA78.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 52.80
H-Bond Donors ≤ 50
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

5-(3,5-dimethylpyrazol-1-yl)-1,3-dimethyl-4-nitropyrazole
CID 55240161
(2R)-4-(1,3-dimethyl-4-nitropyrazol-5-yl)-2-phenylmorpholine
CID 94819276
1-(1,3-dimethyl-4-nitropyrazol-5-yl)azepane
CID 47213588
2-[1-(1,3-dimethyl-4-nitropyrazol-5-yl)azetidin-3-yl]-1,3-benzothiazole
CID 71853089
5-(5-methyl-3-phenylpyrazol-1-yl)-1-oxo-1,2-thiazol-3-one
CID 140960441
3,5-dimethyl-4-nitro-1-[(4-phenylphenyl)methyl]pyrazole
CID 9453009
1-methyl-4-nitro-5-phenylpyrazol-3-amine
CID 83821863
tricopper;tetrakis(2-(3,5-dimethylpyrazol-1-yl)-4-phenyl-1,3-thiazole);hexanitrate
CID 139176827
2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-(4-phenylphenyl)ethanol
CID 133477133
2-(1,3-dimethyl-4-nitropyrazol-5-yl)oxyphenol
CID 60869145
3,5-dimethyl-1-(2-methylphenyl)-4-nitropyrazole
CID 50887934
5-(1,3-dimethyl-4-nitropyrazol-5-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 47213598

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(5-methyl-3-phenylpyrazol-1-yl)-4-nitropyrazole?
The IUPAC name of 1,3-dimethyl-5-(5-methyl-3-phenylpyrazol-1-yl)-4-nitropyrazole (CID 177460733) is 1,3-dimethyl-5-(5-methyl-3-phenylpyrazol-1-yl)-4-nitropyrazole.
What is the SMILES notation for 1,3-dimethyl-5-(5-methyl-3-phenylpyrazol-1-yl)-4-nitropyrazole?
The canonical SMILES for 1,3-dimethyl-5-(5-methyl-3-phenylpyrazol-1-yl)-4-nitropyrazole is Cc1nn(C)c(-n2nc(-c3ccccc3)cc2C)c1[N+](=O)[O-].
What is the InChIKey of 1,3-dimethyl-5-(5-methyl-3-phenylpyrazol-1-yl)-4-nitropyrazole?
The InChIKey is PJJCGTOBFMFGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O2/c1-10-9-13(12-7-5-4-6-8-12)17-19(10)15-14(20(21)22)11(2)16-18(15)3/h4-9H,1-3H3.
What are the key properties of 1,3-dimethyl-5-(5-methyl-3-phenylpyrazol-1-yl)-4-nitropyrazole?
1,3-dimethyl-5-(5-methyl-3-phenylpyrazol-1-yl)-4-nitropyrazole has a molecular weight of 297.32 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(5-methyl-3-phenylpyrazol-1-yl)-4-nitropyrazole is sourced from PubChem (CID 177460733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).