2-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]acetic acid

C13H17F2N3O5 — CID 146599038

IUPAC2-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]acetic acid
SMILESO=C(O)COCC1CCC(n2cc([N+](=O)[O-])c(C(F)F)n2)CC1
InChIInChI=1S/C13H17F2N3O5/c14-13(15)12-10(18(21)22)5-17(16-12)9-3-1-8(2-4-9)6-23-7-11(19)20/h5,8-9,13H,1-4,6-7H2,(H,19,20)
InChIKeyCEFAWBKJYUPJDE-UHFFFAOYSA-N
MW333.29 g/mol
LogP2.56
Rot. Bonds7

About 2-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]acetic acid

2-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]acetic acid (PubChem CID 146599038) has the molecular formula C13H17F2N3O5 and a molecular weight of 333.29 g/mol. Its IUPAC name is 2-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]acetic acid
PubChem CID146599038
Molecular FormulaC13H17F2N3O5
Molecular Weight333.29 g/mol
Exact Mass333.11
IUPAC Name2-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]acetic acid
SMILESO=C(O)COCC1CCC(n2cc([N+](=O)[O-])c(C(F)F)n2)CC1
InChIInChI=1S/C13H17F2N3O5/c14-13(15)12-10(18(21)22)5-17(16-12)9-3-1-8(2-4-9)6-23-7-11(19)20/h5,8-9,13H,1-4,6-7H2,(H,19,20)
InChIKeyCEFAWBKJYUPJDE-UHFFFAOYSA-N
XLogP2.56
TPSA107.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.29
LogP ≤ 52.56
H-Bond Donors ≤ 51
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

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
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]acetic acid?
The IUPAC name of 2-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]acetic acid (CID 146599038) is 2-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]acetic acid.
What is the SMILES notation for 2-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]acetic acid?
The canonical SMILES for 2-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]acetic acid is O=C(O)COCC1CCC(n2cc([N+](=O)[O-])c(C(F)F)n2)CC1.
What is the InChIKey of 2-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]acetic acid?
The InChIKey is CEFAWBKJYUPJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O5/c14-13(15)12-10(18(21)22)5-17(16-12)9-3-1-8(2-4-9)6-23-7-11(19)20/h5,8-9,13H,1-4,6-7H2,(H,19,20).
What are the key properties of 2-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]acetic acid?
2-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]acetic acid has a molecular weight of 333.29 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]acetic acid is sourced from PubChem (CID 146599038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).