ethyl 5-amino-1-(4,4-difluorocyclohexyl)pyrazole-4-carboxylate

C12H17F2N3O2 — CID 146636531

IUPACethyl 5-amino-1-(4,4-difluorocyclohexyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C2CCC(F)(F)CC2)c1N
InChIInChI=1S/C12H17F2N3O2/c1-2-19-11(18)9-7-16-17(10(9)15)8-3-5-12(13,14)6-4-8/h7-8H,2-6,15H2,1H3
InChIKeyJVYOBXNIAXQJSV-UHFFFAOYSA-N
MW273.28 g/mol
LogP2.39
Rot. Bonds3

About ethyl 5-amino-1-(4,4-difluorocyclohexyl)pyrazole-4-carboxylate

ethyl 5-amino-1-(4,4-difluorocyclohexyl)pyrazole-4-carboxylate (PubChem CID 146636531) has the molecular formula C12H17F2N3O2 and a molecular weight of 273.28 g/mol. Its IUPAC name is ethyl 5-amino-1-(4,4-difluorocyclohexyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-(4,4-difluorocyclohexyl)pyrazole-4-carboxylate
PubChem CID146636531
Molecular FormulaC12H17F2N3O2
Molecular Weight273.28 g/mol
Exact Mass273.13
IUPAC Nameethyl 5-amino-1-(4,4-difluorocyclohexyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C2CCC(F)(F)CC2)c1N
InChIInChI=1S/C12H17F2N3O2/c1-2-19-11(18)9-7-16-17(10(9)15)8-3-5-12(13,14)6-4-8/h7-8H,2-6,15H2,1H3
InChIKeyJVYOBXNIAXQJSV-UHFFFAOYSA-N
XLogP2.39
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 ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 5-amino-1-(4,4-difluorocyclohexyl)pyrazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-(4,4-difluorocyclohexyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-(4,4-difluorocyclohexyl)pyrazole-4-carboxylate (CID 146636531) is ethyl 5-amino-1-(4,4-difluorocyclohexyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-(4,4-difluorocyclohexyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-(4,4-difluorocyclohexyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(C2CCC(F)(F)CC2)c1N.
What is the InChIKey of ethyl 5-amino-1-(4,4-difluorocyclohexyl)pyrazole-4-carboxylate?
The InChIKey is JVYOBXNIAXQJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3O2/c1-2-19-11(18)9-7-16-17(10(9)15)8-3-5-12(13,14)6-4-8/h7-8H,2-6,15H2,1H3.
What are the key properties of ethyl 5-amino-1-(4,4-difluorocyclohexyl)pyrazole-4-carboxylate?
ethyl 5-amino-1-(4,4-difluorocyclohexyl)pyrazole-4-carboxylate has a molecular weight of 273.28 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-(4,4-difluorocyclohexyl)pyrazole-4-carboxylate is sourced from PubChem (CID 146636531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).