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

C12H17F2N3O2 — CID 162470741

IUPACmethyl 1-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(n2cc(N)c(C(F)F)n2)CCCCC1
InChIInChI=1S/C12H17F2N3O2/c1-19-11(18)12(5-3-2-4-6-12)17-7-8(15)9(16-17)10(13)14/h7,10H,2-6,15H2,1H3
InChIKeyUDYPMHVPDOLHGC-UHFFFAOYSA-N
MW273.28 g/mol
LogP2.24
Rot. Bonds3

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

methyl 1-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate (PubChem CID 162470741) has the molecular formula C12H17F2N3O2 and a molecular weight of 273.28 g/mol. Its IUPAC name is methyl 1-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate
PubChem CID162470741
Molecular FormulaC12H17F2N3O2
Molecular Weight273.28 g/mol
Exact Mass273.13
IUPAC Namemethyl 1-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(n2cc(N)c(C(F)F)n2)CCCCC1
InChIInChI=1S/C12H17F2N3O2/c1-19-11(18)12(5-3-2-4-6-12)17-7-8(15)9(16-17)10(13)14/h7,10H,2-6,15H2,1H3
InChIKeyUDYPMHVPDOLHGC-UHFFFAOYSA-N
XLogP2.24
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 ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate (CID 162470741) is methyl 1-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate is COC(=O)C1(n2cc(N)c(C(F)F)n2)CCCCC1.
What is the InChIKey of methyl 1-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate?
The InChIKey is UDYPMHVPDOLHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3O2/c1-19-11(18)12(5-3-2-4-6-12)17-7-8(15)9(16-17)10(13)14/h7,10H,2-6,15H2,1H3.
What are the key properties of methyl 1-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate?
methyl 1-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate has a molecular weight of 273.28 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 162470741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).