[4-amino-3-(difluoromethyl)pyrazol-1-yl]methyl cyclohexanecarboxylate

C12H17F2N3O2 — CID 175931227

IUPAC[4-amino-3-(difluoromethyl)pyrazol-1-yl]methyl cyclohexanecarboxylate
SMILESNc1cn(COC(=O)C2CCCCC2)nc1C(F)F
InChIInChI=1S/C12H17F2N3O2/c13-11(14)10-9(15)6-17(16-10)7-19-12(18)8-4-2-1-3-5-8/h6,8,11H,1-5,7,15H2
InChIKeyKPIKCROHPGWXBJ-UHFFFAOYSA-N
MW273.28 g/mol
LogP2.48
Rot. Bonds4

About [4-amino-3-(difluoromethyl)pyrazol-1-yl]methyl cyclohexanecarboxylate

[4-amino-3-(difluoromethyl)pyrazol-1-yl]methyl cyclohexanecarboxylate (PubChem CID 175931227) has the molecular formula C12H17F2N3O2 and a molecular weight of 273.28 g/mol. Its IUPAC name is [4-amino-3-(difluoromethyl)pyrazol-1-yl]methyl cyclohexanecarboxylate.

Molecular Properties

Compound Name[4-amino-3-(difluoromethyl)pyrazol-1-yl]methyl cyclohexanecarboxylate
PubChem CID175931227
Molecular FormulaC12H17F2N3O2
Molecular Weight273.28 g/mol
Exact Mass273.13
IUPAC Name[4-amino-3-(difluoromethyl)pyrazol-1-yl]methyl cyclohexanecarboxylate
SMILESNc1cn(COC(=O)C2CCCCC2)nc1C(F)F
InChIInChI=1S/C12H17F2N3O2/c13-11(14)10-9(15)6-17(16-10)7-19-12(18)8-4-2-1-3-5-8/h6,8,11H,1-5,7,15H2
InChIKeyKPIKCROHPGWXBJ-UHFFFAOYSA-N
XLogP2.48
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-amino-3-(difluoromethyl)pyrazol-1-yl]methyl cyclohexanecarboxylate?
The IUPAC name of [4-amino-3-(difluoromethyl)pyrazol-1-yl]methyl cyclohexanecarboxylate (CID 175931227) is [4-amino-3-(difluoromethyl)pyrazol-1-yl]methyl cyclohexanecarboxylate.
What is the SMILES notation for [4-amino-3-(difluoromethyl)pyrazol-1-yl]methyl cyclohexanecarboxylate?
The canonical SMILES for [4-amino-3-(difluoromethyl)pyrazol-1-yl]methyl cyclohexanecarboxylate is Nc1cn(COC(=O)C2CCCCC2)nc1C(F)F.
What is the InChIKey of [4-amino-3-(difluoromethyl)pyrazol-1-yl]methyl cyclohexanecarboxylate?
The InChIKey is KPIKCROHPGWXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3O2/c13-11(14)10-9(15)6-17(16-10)7-19-12(18)8-4-2-1-3-5-8/h6,8,11H,1-5,7,15H2.
What are the key properties of [4-amino-3-(difluoromethyl)pyrazol-1-yl]methyl cyclohexanecarboxylate?
[4-amino-3-(difluoromethyl)pyrazol-1-yl]methyl cyclohexanecarboxylate has a molecular weight of 273.28 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-3-(difluoromethyl)pyrazol-1-yl]methyl cyclohexanecarboxylate is sourced from PubChem (CID 175931227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).