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

C11H13F2N3O3 — CID 146599013

IUPAC4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexane-1-carbaldehyde
SMILESO=CC1CCC(n2cc([N+](=O)[O-])c(C(F)F)n2)CC1
InChIInChI=1S/C11H13F2N3O3/c12-11(13)10-9(16(18)19)5-15(14-10)8-3-1-7(6-17)2-4-8/h5-8,11H,1-4H2
InChIKeyKTHQZTYJEVAPKL-UHFFFAOYSA-N
MW273.24 g/mol
LogP2.66
Rot. Bonds4

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

4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexane-1-carbaldehyde (PubChem CID 146599013) has the molecular formula C11H13F2N3O3 and a molecular weight of 273.24 g/mol. Its IUPAC name is 4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexane-1-carbaldehyde
PubChem CID146599013
Molecular FormulaC11H13F2N3O3
Molecular Weight273.24 g/mol
Exact Mass273.09
IUPAC Name4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexane-1-carbaldehyde
SMILESO=CC1CCC(n2cc([N+](=O)[O-])c(C(F)F)n2)CC1
InChIInChI=1S/C11H13F2N3O3/c12-11(13)10-9(16(18)19)5-15(14-10)8-3-1-7(6-17)2-4-8/h5-8,11H,1-4H2
InChIKeyKTHQZTYJEVAPKL-UHFFFAOYSA-N
XLogP2.66
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.24
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4-Nitro-3-(trifluoromethyl)pyrazol-1-yl]cyclohexan-1-one
CID 146470182
4-[[4-[3-(Difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]butanal
CID 146598383
Methyl trans-4-[5-(difluoromethyl)-4-nitro-pyrazol-1-yl]cyclohexanecarboxylate
CID 146598514
2-[4-[3-(Difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]ethanol
CID 146598686
2-[4-[3-(Difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]acetaldehyde
CID 146598871
Methyl trans-4-[3-(Difluoromethyl)-4-nitro-1-pyrazolyl]cyclohexanecarboxylate
CID 146598944
Ethyl trans-4-[3-(difluoromethyl)-4-nitro-pyrazol-1-yl]cyclohexanecarboxylate
CID 146599221
2-[4-[3-(Difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]propanoic acid
CID 146599317
Tert-butyl-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]carbamic acid
CID 146599374
Methyl 2-[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]acetate
CID 146599470
Methyl 4-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate
CID 146599845
Ethyl 4-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate
CID 156823312

Frequently Asked Questions

What is the IUPAC name of 4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexane-1-carbaldehyde?
The IUPAC name of 4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexane-1-carbaldehyde (CID 146599013) is 4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexane-1-carbaldehyde.
What is the SMILES notation for 4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexane-1-carbaldehyde?
The canonical SMILES for 4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexane-1-carbaldehyde is O=CC1CCC(n2cc([N+](=O)[O-])c(C(F)F)n2)CC1.
What is the InChIKey of 4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexane-1-carbaldehyde?
The InChIKey is KTHQZTYJEVAPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N3O3/c12-11(13)10-9(16(18)19)5-15(14-10)8-3-1-7(6-17)2-4-8/h5-8,11H,1-4H2.
What are the key properties of 4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexane-1-carbaldehyde?
4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexane-1-carbaldehyde has a molecular weight of 273.24 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexane-1-carbaldehyde is sourced from PubChem (CID 146599013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).