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

C12H15F2N3O4 — CID 175175462

IUPACmethyl 3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCC(n2cc([N+](=O)[O-])c(C(F)F)n2)C1
InChIInChI=1S/C12H15F2N3O4/c1-21-12(18)7-3-2-4-8(5-7)16-6-9(17(19)20)10(15-16)11(13)14/h6-8,11H,2-5H2,1H3
InChIKeyFRJKLQKSVNUOBQ-UHFFFAOYSA-N
MW303.27 g/mol
LogP2.63
Rot. Bonds4

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

methyl 3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexane-1-carboxylate (PubChem CID 175175462) has the molecular formula C12H15F2N3O4 and a molecular weight of 303.27 g/mol. Its IUPAC name is methyl 3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexane-1-carboxylate
PubChem CID175175462
Molecular FormulaC12H15F2N3O4
Molecular Weight303.27 g/mol
Exact Mass303.10
IUPAC Namemethyl 3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCC(n2cc([N+](=O)[O-])c(C(F)F)n2)C1
InChIInChI=1S/C12H15F2N3O4/c1-21-12(18)7-3-2-4-8(5-7)16-6-9(17(19)20)10(15-16)11(13)14/h6-8,11H,2-5H2,1H3
InChIKeyFRJKLQKSVNUOBQ-UHFFFAOYSA-N
XLogP2.63
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 52.63
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

1-cyclopent-3-en-1-yl-3-(difluoromethyl)-4-nitropyrazole
CID 172586980
methyl 9-methyl-9-azabicyclo[3.3.1]nonane-3-carboxylate
CID 171936317
trans-methyl (1R,3R)-3-(3-bromopyrazol-1-yl)cyclohexane-1-carboxylate
CID 125469885
4-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]piperidin-1-yl]benzoic acid
CID 146598731
methyl 4-(3-morpholin-4-yl-4-nitropyrazol-1-yl)cyclohexane-1-carboxylate
CID 146598694
methyl 3-[4-amino-3-(5-methyl-2-pyridinyl)pyrazol-1-yl]cyclohexane-1-carboxylate
CID 175181258
methyl 3-(5-methyl-4-nitropyrazol-1-yl)cyclobutane-1-carboxylate
CID 135374496
methyl 4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]benzoate
CID 146599271
methyl 2-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate
CID 175181332
[5-[3-(difluoromethyl)-4-nitropyrazol-1-yl]-1,3-dioxan-2-yl]methyl benzoate
CID 146599178
trans-dimethyl (1R,3R)-cyclohexane-1,3-dicarboxylate
CID 83819230
(3R)-3-(3-methylsulfonyl-4-nitropyrazol-1-yl)cyclohexane-1-carbaldehyde
CID 166694234

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexane-1-carboxylate (CID 175175462) is methyl 3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexane-1-carboxylate is COC(=O)C1CCCC(n2cc([N+](=O)[O-])c(C(F)F)n2)C1.
What is the InChIKey of methyl 3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexane-1-carboxylate?
The InChIKey is FRJKLQKSVNUOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N3O4/c1-21-12(18)7-3-2-4-8(5-7)16-6-9(17(19)20)10(15-16)11(13)14/h6-8,11H,2-5H2,1H3.
What are the key properties of methyl 3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexane-1-carboxylate?
methyl 3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexane-1-carboxylate has a molecular weight of 303.27 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 175175462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).