4-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]butanal

C15H21F2N3O4 — CID 146598383

IUPAC4-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]butanal
SMILESO=CCCCOCC1CCC(n2cc([N+](=O)[O-])c(C(F)F)n2)CC1
InChIInChI=1S/C15H21F2N3O4/c16-15(17)14-13(20(22)23)9-19(18-14)12-5-3-11(4-6-12)10-24-8-2-1-7-21/h7,9,11-12,15H,1-6,8,10H2
InChIKeyVRDIDIIMGWTORM-UHFFFAOYSA-N
MW345.35 g/mol
LogP3.46
Rot. Bonds9

About 4-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]butanal

4-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]butanal (PubChem CID 146598383) has the molecular formula C15H21F2N3O4 and a molecular weight of 345.35 g/mol. Its IUPAC name is 4-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]butanal.

Molecular Properties

Compound Name4-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]butanal
PubChem CID146598383
Molecular FormulaC15H21F2N3O4
Molecular Weight345.35 g/mol
Exact Mass345.15
IUPAC Name4-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]butanal
SMILESO=CCCCOCC1CCC(n2cc([N+](=O)[O-])c(C(F)F)n2)CC1
InChIInChI=1S/C15H21F2N3O4/c16-15(17)14-13(20(22)23)9-19(18-14)12-5-3-11(4-6-12)10-24-8-2-1-7-21/h7,9,11-12,15H,1-6,8,10H2
InChIKeyVRDIDIIMGWTORM-UHFFFAOYSA-N
XLogP3.46
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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

3-[[4-[3-(Difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]propan-1-ol
CID 146598411
[4-[3-(Difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methanol
CID 146598444
4-[[4-[3-(Difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]butan-1-ol
CID 146598508
Methyl trans-4-[5-(difluoromethyl)-4-nitro-pyrazol-1-yl]cyclohexanecarboxylate
CID 146598514
2-[[4-[3-(Difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]ethanamine
CID 146598529
[4-[3-(Difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methyl methanesulfonate
CID 146598534
Ethyl 2-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]acetate
CID 146598535
2-[4-[3-(Difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]ethanol
CID 146598686
2-[[4-[3-(Difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]ethanol
CID 146598689
3-(Difluoromethyl)-4-nitro-1-[4-(pent-4-ynoxymethyl)cyclohexyl]pyrazole
CID 146598809
2-[4-[3-(Difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]acetaldehyde
CID 146598871
Methyl trans-4-[3-(Difluoromethyl)-4-nitro-1-pyrazolyl]cyclohexanecarboxylate
CID 146598944

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]butanal?
The IUPAC name of 4-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]butanal (CID 146598383) is 4-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]butanal.
What is the SMILES notation for 4-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]butanal?
The canonical SMILES for 4-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]butanal is O=CCCCOCC1CCC(n2cc([N+](=O)[O-])c(C(F)F)n2)CC1.
What is the InChIKey of 4-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]butanal?
The InChIKey is VRDIDIIMGWTORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N3O4/c16-15(17)14-13(20(22)23)9-19(18-14)12-5-3-11(4-6-12)10-24-8-2-1-7-21/h7,9,11-12,15H,1-6,8,10H2.
What are the key properties of 4-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]butanal?
4-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]butanal has a molecular weight of 345.35 g/mol, XLogP of 3.46, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]butanal is sourced from PubChem (CID 146598383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).