methyl 2-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate

C12H17F2N3O2 — CID 175181332

IUPACmethyl 2-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCCC1n1cc(N)c(C(F)F)n1
InChIInChI=1S/C12H17F2N3O2/c1-19-12(18)7-4-2-3-5-9(7)17-6-8(15)10(16-17)11(13)14/h6-7,9,11H,2-5,15H2,1H3
InChIKeyRMSBLWIHBNHPQF-UHFFFAOYSA-N
MW273.28 g/mol
LogP2.31
Rot. Bonds3

About methyl 2-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate

methyl 2-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate (PubChem CID 175181332) has the molecular formula C12H17F2N3O2 and a molecular weight of 273.28 g/mol. Its IUPAC name is methyl 2-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate
PubChem CID175181332
Molecular FormulaC12H17F2N3O2
Molecular Weight273.28 g/mol
Exact Mass273.13
IUPAC Namemethyl 2-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCCC1n1cc(N)c(C(F)F)n1
InChIInChI=1S/C12H17F2N3O2/c1-19-12(18)7-4-2-3-5-9(7)17-6-8(15)10(16-17)11(13)14/h6-7,9,11H,2-5,15H2,1H3
InChIKeyRMSBLWIHBNHPQF-UHFFFAOYSA-N
XLogP2.31
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(difluoromethyl)-1-[4-(methylaminomethyl)cyclohexyl]pyrazol-4-amine
CID 162349101
methyl 2-pyrrolidin-1-ylcyclohexane-1-carboxylate
CID 14350171
methyl 3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexane-1-carboxylate
CID 175175462
cis-methyl (1S,2R)-2-(trifluoromethyl)cyclohexane-1-carboxylate
CID 129381648
methyl 4-amino-1-cyclohexylpyrazole-3-carboxylate
CID 107344569
trans-methyl (1S,2S)-2-aminocyclohexane-1-carboxylate;hydrochloride
CID 91754378
trans-dimethyl (1S,3S)-2-hydroxycyclohexane-1,3-dicarboxylate
CID 6932414
methyl 2-(2-methoxycarbonylcyclohexyl)cyclohexane-1-carboxylate
CID 86175836
cis-methyl (1R,2S)-2-[[2-(2-fluorophenyl)acetyl]amino]cyclohexane-1-carboxylate
CID 97028755
methyl 3-[4-amino-3-(5-methyl-2-pyridinyl)pyrazol-1-yl]cyclohexane-1-carboxylate
CID 175181258
methyl 4-[6-(difluoromethyl)indazol-2-yl]cyclohexane-1-carboxylate
CID 155437767
tert-butyl 4-[2-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methoxy]ethyl]piperidine-1-carboxylate
CID 167439853

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 2-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate (CID 175181332) is methyl 2-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 2-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate is COC(=O)C1CCCCC1n1cc(N)c(C(F)F)n1.
What is the InChIKey of methyl 2-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate?
The InChIKey is RMSBLWIHBNHPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3O2/c1-19-12(18)7-4-2-3-5-9(7)17-6-8(15)10(16-17)11(13)14/h6-7,9,11H,2-5,15H2,1H3.
What are the key properties of methyl 2-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate?
methyl 2-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate has a molecular weight of 273.28 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 175181332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).