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

C12H15F2N3O4 — CID 146598944

IUPACmethyl 4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(n2cc([N+](=O)[O-])c(C(F)F)n2)CC1
InChIInChI=1S/C12H15F2N3O4/c1-21-12(18)7-2-4-8(5-3-7)16-6-9(17(19)20)10(15-16)11(13)14/h6-8,11H,2-5H2,1H3
InChIKeyZYGDQYWSKJKQFR-UHFFFAOYSA-N
MW303.27 g/mol
LogP2.63
Rot. Bonds4

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

methyl 4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexane-1-carboxylate (PubChem CID 146598944) has the molecular formula C12H15F2N3O4 and a molecular weight of 303.27 g/mol. Its IUPAC name is methyl 4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexane-1-carboxylate
PubChem CID146598944
Molecular FormulaC12H15F2N3O4
Molecular Weight303.27 g/mol
Exact Mass303.10
IUPAC Namemethyl 4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(n2cc([N+](=O)[O-])c(C(F)F)n2)CC1
InChIInChI=1S/C12H15F2N3O4/c1-21-12(18)7-2-4-8(5-3-7)16-6-9(17(19)20)10(15-16)11(13)14/h6-8,11H,2-5H2,1H3
InChIKeyZYGDQYWSKJKQFR-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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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexane-1-carboxylate (CID 146598944) is methyl 4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexane-1-carboxylate 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]cyclohexane-1-carboxylate?
The InChIKey is ZYGDQYWSKJKQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N3O4/c1-21-12(18)7-2-4-8(5-3-7)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 4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexane-1-carboxylate?
methyl 4-[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 4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 146598944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).