methyl 4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]benzoate

C12H9F2N3O4 — CID 146599271

IUPACmethyl 4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2cc([N+](=O)[O-])c(C(F)F)n2)cc1
InChIInChI=1S/C12H9F2N3O4/c1-21-12(18)7-2-4-8(5-3-7)16-6-9(17(19)20)10(15-16)11(13)14/h2-6,11H,1H3
InChIKeyURQQDHQLEPFFBF-UHFFFAOYSA-N
MW297.22 g/mol
LogP2.50
Rot. Bonds4

About methyl 4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]benzoate

methyl 4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]benzoate (PubChem CID 146599271) has the molecular formula C12H9F2N3O4 and a molecular weight of 297.22 g/mol. Its IUPAC name is methyl 4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]benzoate
PubChem CID146599271
Molecular FormulaC12H9F2N3O4
Molecular Weight297.22 g/mol
Exact Mass297.06
IUPAC Namemethyl 4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2cc([N+](=O)[O-])c(C(F)F)n2)cc1
InChIInChI=1S/C12H9F2N3O4/c1-21-12(18)7-2-4-8(5-3-7)16-6-9(17(19)20)10(15-16)11(13)14/h2-6,11H,1H3
InChIKeyURQQDHQLEPFFBF-UHFFFAOYSA-N
XLogP2.50
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.22
LogP ≤ 52.50
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

methyl 4-(3-benzylsulfanyl-4-nitropyrazol-1-yl)benzoate
CID 176705311
methyl 4-hydroxy-1-(4-methoxycarbonylphenyl)pyrazole-3-carboxylate
CID 4737915
5-bromo-4-nitro-1H-pyrazole;(4-methoxycarbonylphenyl)boronic acid;methyl 4-(3-bromo-4-nitropyrazol-1-yl)benzoate
CID 158336365
4-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]piperidin-1-yl]benzoic acid
CID 146598731
methyl 4-[3-(difluoromethyl)-4-[(2-pyridin-4-yl-1,3-oxazole-4-carbonyl)amino]pyrazol-1-yl]benzoate
CID 138695249
methyl 4-[4-[(5-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-(difluoromethyl)pyrazol-1-yl]benzoate
CID 162464944
methyl 4-fluoro-3-nitrobenzoate
CID 5219721
methyl 6-(difluoromethyl)-3-methoxy-5-nitropyridine-2-carboxylate
CID 133098599
methyl 2-(difluoromethyl)-3-fluoro-5-nitropyridine-4-carboxylate
CID 133105039
methyl 3-(difluoromethyl)-6-methoxy-4-nitropyridine-2-carboxylate
CID 133099851
methyl 3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexane-1-carboxylate
CID 175175462
methyl 4-(4-cyano-3-phenylpyrazol-1-yl)benzoate
CID 58003674

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]benzoate?
The IUPAC name of methyl 4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]benzoate (CID 146599271) is methyl 4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]benzoate?
The canonical SMILES for methyl 4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]benzoate is COC(=O)c1ccc(-n2cc([N+](=O)[O-])c(C(F)F)n2)cc1.
What is the InChIKey of methyl 4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]benzoate?
The InChIKey is URQQDHQLEPFFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2N3O4/c1-21-12(18)7-2-4-8(5-3-7)16-6-9(17(19)20)10(15-16)11(13)14/h2-6,11H,1H3.
What are the key properties of methyl 4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]benzoate?
methyl 4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]benzoate has a molecular weight of 297.22 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]benzoate is sourced from PubChem (CID 146599271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).