ethyl 5-[2-[1-(cyclohexylmethyl)-5-methylpyrazol-3-yl]-2-oxoethyl]-1-[(2,4-difluorophenyl)methyl]pyrazole-3-carboxylate

C26H30F2N4O3 — CID 123165177

IUPACethyl 5-[2-[1-(cyclohexylmethyl)-5-methylpyrazol-3-yl]-2-oxoethyl]-1-[(2,4-difluorophenyl)methyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(CC(=O)c2cc(C)n(CC3CCCCC3)n2)n(Cc2ccc(F)cc2F)n1
InChIInChI=1S/C26H30F2N4O3/c1-3-35-26(34)24-13-21(32(30-24)16-19-9-10-20(27)12-22(19)28)14-25(33)23-11-17(2)31(29-23)15-18-7-5-4-6-8-18/h9-13,18H,3-8,14-16H2,1-2H3
InChIKeyPYADDSJOIBLFRG-UHFFFAOYSA-N
MW484.55 g/mol
LogP4.90
Rot. Bonds9

About ethyl 5-[2-[1-(cyclohexylmethyl)-5-methylpyrazol-3-yl]-2-oxoethyl]-1-[(2,4-difluorophenyl)methyl]pyrazole-3-carboxylate

ethyl 5-[2-[1-(cyclohexylmethyl)-5-methylpyrazol-3-yl]-2-oxoethyl]-1-[(2,4-difluorophenyl)methyl]pyrazole-3-carboxylate (PubChem CID 123165177) has the molecular formula C26H30F2N4O3 and a molecular weight of 484.55 g/mol. Its IUPAC name is ethyl 5-[2-[1-(cyclohexylmethyl)-5-methylpyrazol-3-yl]-2-oxoethyl]-1-[(2,4-difluorophenyl)methyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[1-(cyclohexylmethyl)-5-methylpyrazol-3-yl]-2-oxoethyl]-1-[(2,4-difluorophenyl)methyl]pyrazole-3-carboxylate
PubChem CID123165177
Molecular FormulaC26H30F2N4O3
Molecular Weight484.55 g/mol
Exact Mass484.23
IUPAC Nameethyl 5-[2-[1-(cyclohexylmethyl)-5-methylpyrazol-3-yl]-2-oxoethyl]-1-[(2,4-difluorophenyl)methyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(CC(=O)c2cc(C)n(CC3CCCCC3)n2)n(Cc2ccc(F)cc2F)n1
InChIInChI=1S/C26H30F2N4O3/c1-3-35-26(34)24-13-21(32(30-24)16-19-9-10-20(27)12-22(19)28)14-25(33)23-11-17(2)31(29-23)15-18-7-5-4-6-8-18/h9-13,18H,3-8,14-16H2,1-2H3
InChIKeyPYADDSJOIBLFRG-UHFFFAOYSA-N
XLogP4.90
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 5-[2-[1-(cyclohexylmethyl)-5-methylpyrazol-3-yl]-2-oxoethyl]-1-[(2,4-difluorophenyl)methyl]pyrazole-3-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-[2-[1-(cyclohexylmethyl)-5-methylpyrazol-3-yl]-2-oxoethyl]-1-[(2,4-difluorophenyl)methyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[2-[1-(cyclohexylmethyl)-5-methylpyrazol-3-yl]-2-oxoethyl]-1-[(2,4-difluorophenyl)methyl]pyrazole-3-carboxylate (CID 123165177) is ethyl 5-[2-[1-(cyclohexylmethyl)-5-methylpyrazol-3-yl]-2-oxoethyl]-1-[(2,4-difluorophenyl)methyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-[1-(cyclohexylmethyl)-5-methylpyrazol-3-yl]-2-oxoethyl]-1-[(2,4-difluorophenyl)methyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-[1-(cyclohexylmethyl)-5-methylpyrazol-3-yl]-2-oxoethyl]-1-[(2,4-difluorophenyl)methyl]pyrazole-3-carboxylate is CCOC(=O)c1cc(CC(=O)c2cc(C)n(CC3CCCCC3)n2)n(Cc2ccc(F)cc2F)n1.
What is the InChIKey of ethyl 5-[2-[1-(cyclohexylmethyl)-5-methylpyrazol-3-yl]-2-oxoethyl]-1-[(2,4-difluorophenyl)methyl]pyrazole-3-carboxylate?
The InChIKey is PYADDSJOIBLFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N4O3/c1-3-35-26(34)24-13-21(32(30-24)16-19-9-10-20(27)12-22(19)28)14-25(33)23-11-17(2)31(29-23)15-18-7-5-4-6-8-18/h9-13,18H,3-8,14-16H2,1-2H3.
What are the key properties of ethyl 5-[2-[1-(cyclohexylmethyl)-5-methylpyrazol-3-yl]-2-oxoethyl]-1-[(2,4-difluorophenyl)methyl]pyrazole-3-carboxylate?
ethyl 5-[2-[1-(cyclohexylmethyl)-5-methylpyrazol-3-yl]-2-oxoethyl]-1-[(2,4-difluorophenyl)methyl]pyrazole-3-carboxylate has a molecular weight of 484.55 g/mol, XLogP of 4.90, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[1-(cyclohexylmethyl)-5-methylpyrazol-3-yl]-2-oxoethyl]-1-[(2,4-difluorophenyl)methyl]pyrazole-3-carboxylate is sourced from PubChem (CID 123165177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).