4-(3,5-dinitrophenyl)-1-methylpyrazole

C10H8N4O4 — CID 121277839

IUPAC4-(3,5-dinitrophenyl)-1-methylpyrazole
SMILESCn1cc(-c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cn1
InChIInChI=1S/C10H8N4O4/c1-12-6-8(5-11-12)7-2-9(13(15)16)4-10(3-7)14(17)18/h2-6H,1H3
InChIKeyCUOREDDYTQNATJ-UHFFFAOYSA-N
MW248.20 g/mol
LogP1.90
Rot. Bonds3

About 4-(3,5-dinitrophenyl)-1-methylpyrazole

4-(3,5-dinitrophenyl)-1-methylpyrazole (PubChem CID 121277839) has the molecular formula C10H8N4O4 and a molecular weight of 248.20 g/mol. Its IUPAC name is 4-(3,5-dinitrophenyl)-1-methylpyrazole.

Molecular Properties

Compound Name4-(3,5-dinitrophenyl)-1-methylpyrazole
PubChem CID121277839
Molecular FormulaC10H8N4O4
Molecular Weight248.20 g/mol
Exact Mass248.05
IUPAC Name4-(3,5-dinitrophenyl)-1-methylpyrazole
SMILESCn1cc(-c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cn1
InChIInChI=1S/C10H8N4O4/c1-12-6-8(5-11-12)7-2-9(13(15)16)4-10(3-7)14(17)18/h2-6H,1H3
InChIKeyCUOREDDYTQNATJ-UHFFFAOYSA-N
XLogP1.90
TPSA104.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 51.90
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

[3-(1-methylpyrazol-4-yl)-5-nitrophenyl]methanol
CID 59325579
N,N-dimethyl-3-(1-methylpyrazol-4-yl)-5-nitrobenzenesulfonamide
CID 172630021
2-hydroxy-5-(1-methylpyrazol-4-yl)-3-nitrobenzaldehyde
CID 59599812
2-(1-methylpyrazol-4-yl)-6-nitropyrazolo[1,5-a]pyrimidine
CID 67053225
[2-(1-methylpyrazol-4-yl)-5-nitrophenyl]methanol
CID 58515578
6-methyl-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-2-(3-nitrophenyl)pyrimidin-4-amine
CID 133411695
4-(1-methylpyrazol-4-yl)benzene-1,2-diamine
CID 118693272
3-methyl-7-nitrocyclopenta[d]pyridazine
CID 71370752
N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-2,4-dinitroaniline
CID 133411766
4-(2-fluoro-4-nitrophenyl)-6,7-dimethyl-2-[3-methyl-5-(1-methylpyrazol-4-yl)phenyl]pteridine
CID 178120522
2,6-dichloro-N-[(1-methylpyrazol-4-yl)methyl]-4-nitroaniline
CID 103952611
2-ethyl-4-(1-methylpyrazol-4-yl)aniline
CID 81288941

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dinitrophenyl)-1-methylpyrazole?
The IUPAC name of 4-(3,5-dinitrophenyl)-1-methylpyrazole (CID 121277839) is 4-(3,5-dinitrophenyl)-1-methylpyrazole.
What is the SMILES notation for 4-(3,5-dinitrophenyl)-1-methylpyrazole?
The canonical SMILES for 4-(3,5-dinitrophenyl)-1-methylpyrazole is Cn1cc(-c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cn1.
What is the InChIKey of 4-(3,5-dinitrophenyl)-1-methylpyrazole?
The InChIKey is CUOREDDYTQNATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O4/c1-12-6-8(5-11-12)7-2-9(13(15)16)4-10(3-7)14(17)18/h2-6H,1H3.
What are the key properties of 4-(3,5-dinitrophenyl)-1-methylpyrazole?
4-(3,5-dinitrophenyl)-1-methylpyrazole has a molecular weight of 248.20 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dinitrophenyl)-1-methylpyrazole is sourced from PubChem (CID 121277839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).