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

C12H17F2N3O5S — CID 146598534

IUPAC[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1CCC(n2cc([N+](=O)[O-])c(C(F)F)n2)CC1
InChIInChI=1S/C12H17F2N3O5S/c1-23(20,21)22-7-8-2-4-9(5-3-8)16-6-10(17(18)19)11(15-16)12(13)14/h6,8-9,12H,2-5,7H2,1H3
InChIKeyZCMDYSAQJBTJEI-UHFFFAOYSA-N
MW353.35 g/mol
LogP2.44
Rot. Bonds6

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

[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methyl methanesulfonate (PubChem CID 146598534) has the molecular formula C12H17F2N3O5S and a molecular weight of 353.35 g/mol. Its IUPAC name is [4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methyl methanesulfonate.

Molecular Properties

Compound Name[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methyl methanesulfonate
PubChem CID146598534
Molecular FormulaC12H17F2N3O5S
Molecular Weight353.35 g/mol
Exact Mass353.09
IUPAC Name[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1CCC(n2cc([N+](=O)[O-])c(C(F)F)n2)CC1
InChIInChI=1S/C12H17F2N3O5S/c1-23(20,21)22-7-8-2-4-9(5-3-8)16-6-10(17(18)19)11(15-16)12(13)14/h6,8-9,12H,2-5,7H2,1H3
InChIKeyZCMDYSAQJBTJEI-UHFFFAOYSA-N
XLogP2.44
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[3-(Difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]butanal
CID 146598383
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
2-[[4-[3-(Difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]ethanamine
CID 146598529
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
Methyl trans-4-[3-(Difluoromethyl)-4-nitro-1-pyrazolyl]cyclohexanecarboxylate
CID 146598944
1-[[4-[3-(Difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]ethanamine
CID 146599083
[4-[5-(Difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methanol
CID 146599116

Frequently Asked Questions

What is the IUPAC name of [4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methyl methanesulfonate?
The IUPAC name of [4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methyl methanesulfonate (CID 146598534) is [4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methyl methanesulfonate.
What is the SMILES notation for [4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methyl methanesulfonate?
The canonical SMILES for [4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methyl methanesulfonate is CS(=O)(=O)OCC1CCC(n2cc([N+](=O)[O-])c(C(F)F)n2)CC1.
What is the InChIKey of [4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methyl methanesulfonate?
The InChIKey is ZCMDYSAQJBTJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3O5S/c1-23(20,21)22-7-8-2-4-9(5-3-8)16-6-10(17(18)19)11(15-16)12(13)14/h6,8-9,12H,2-5,7H2,1H3.
What are the key properties of [4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methyl methanesulfonate?
[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methyl methanesulfonate has a molecular weight of 353.35 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methyl methanesulfonate is sourced from PubChem (CID 146598534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).