2-[3-(difluoromethoxy)-5-methylpyrazol-1-yl]-4-nitrobenzonitrile

C12H8F2N4O3 — CID 170700959

IUPAC2-[3-(difluoromethoxy)-5-methylpyrazol-1-yl]-4-nitrobenzonitrile
SMILESCc1cc(OC(F)F)nn1-c1cc([N+](=O)[O-])ccc1C#N
InChIInChI=1S/C12H8F2N4O3/c1-7-4-11(21-12(13)14)16-17(7)10-5-9(18(19)20)3-2-8(10)6-15/h2-5,12H,1H3
InChIKeyCJLGLKQNDZSXHX-UHFFFAOYSA-N
MW294.22 g/mol
LogP2.56
Rot. Bonds4

About 2-[3-(difluoromethoxy)-5-methylpyrazol-1-yl]-4-nitrobenzonitrile

2-[3-(difluoromethoxy)-5-methylpyrazol-1-yl]-4-nitrobenzonitrile (PubChem CID 170700959) has the molecular formula C12H8F2N4O3 and a molecular weight of 294.22 g/mol. Its IUPAC name is 2-[3-(difluoromethoxy)-5-methylpyrazol-1-yl]-4-nitrobenzonitrile.

Molecular Properties

Compound Name2-[3-(difluoromethoxy)-5-methylpyrazol-1-yl]-4-nitrobenzonitrile
PubChem CID170700959
Molecular FormulaC12H8F2N4O3
Molecular Weight294.22 g/mol
Exact Mass294.06
IUPAC Name2-[3-(difluoromethoxy)-5-methylpyrazol-1-yl]-4-nitrobenzonitrile
SMILESCc1cc(OC(F)F)nn1-c1cc([N+](=O)[O-])ccc1C#N
InChIInChI=1S/C12H8F2N4O3/c1-7-4-11(21-12(13)14)16-17(7)10-5-9(18(19)20)3-2-8(10)6-15/h2-5,12H,1H3
InChIKeyCJLGLKQNDZSXHX-UHFFFAOYSA-N
XLogP2.56
TPSA93.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.22
LogP ≤ 52.56
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

4-[(3,5-diamino-2-pyridinyl)amino]-2-[3-(difluoromethoxy)-5-methylpyrazol-1-yl]benzonitrile
CID 170700975
2-(difluoromethoxy)-4-nitropyridine
CID 130836809
1-[2-(difluoromethoxy)-4-nitrophenyl]-3-methyl-1,2,4-triazole
CID 118418725
2-cyano-4-nitrophenolate
CID 15373227
2-(2,2-difluoroethoxy)-5-nitrobenzonitrile
CID 82003857
2-(3,5-dimethylpyrazol-1-yl)-5-nitrobenzaldehyde
CID 43122053
2-(4,4-difluoropiperidin-1-yl)-4-nitrobenzonitrile
CID 170563429
2-(3,5-dimethylpyrazol-1-yl)-5-nitropyridine-3-carbonitrile
CID 63810217
2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-nitrobenzonitrile
CID 162245270
2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-5-nitrobenzonitrile
CID 3441318
2-[4-(difluoromethoxy)anilino]-5-nitrobenzonitrile
CID 9311738
1-(2-chloro-4-nitrophenyl)-5-methylpyrazol-3-amine
CID 102942628

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethoxy)-5-methylpyrazol-1-yl]-4-nitrobenzonitrile?
The IUPAC name of 2-[3-(difluoromethoxy)-5-methylpyrazol-1-yl]-4-nitrobenzonitrile (CID 170700959) is 2-[3-(difluoromethoxy)-5-methylpyrazol-1-yl]-4-nitrobenzonitrile.
What is the SMILES notation for 2-[3-(difluoromethoxy)-5-methylpyrazol-1-yl]-4-nitrobenzonitrile?
The canonical SMILES for 2-[3-(difluoromethoxy)-5-methylpyrazol-1-yl]-4-nitrobenzonitrile is Cc1cc(OC(F)F)nn1-c1cc([N+](=O)[O-])ccc1C#N.
What is the InChIKey of 2-[3-(difluoromethoxy)-5-methylpyrazol-1-yl]-4-nitrobenzonitrile?
The InChIKey is CJLGLKQNDZSXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2N4O3/c1-7-4-11(21-12(13)14)16-17(7)10-5-9(18(19)20)3-2-8(10)6-15/h2-5,12H,1H3.
What are the key properties of 2-[3-(difluoromethoxy)-5-methylpyrazol-1-yl]-4-nitrobenzonitrile?
2-[3-(difluoromethoxy)-5-methylpyrazol-1-yl]-4-nitrobenzonitrile has a molecular weight of 294.22 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethoxy)-5-methylpyrazol-1-yl]-4-nitrobenzonitrile is sourced from PubChem (CID 170700959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).