dimethyl 1-(cyclohexylmethyl)-5-(4-fluorophenyl)pyrazole-3,4-dicarboxylate

C20H23FN2O4 — CID 102153107

IUPACdimethyl 1-(cyclohexylmethyl)-5-(4-fluorophenyl)pyrazole-3,4-dicarboxylate
SMILESCOC(=O)c1nn(CC2CCCCC2)c(-c2ccc(F)cc2)c1C(=O)OC
InChIInChI=1S/C20H23FN2O4/c1-26-19(24)16-17(20(25)27-2)22-23(12-13-6-4-3-5-7-13)18(16)14-8-10-15(21)11-9-14/h8-11,13H,3-7,12H2,1-2H3
InChIKeyLLTKPKSLIQHWEE-UHFFFAOYSA-N
MW374.41 g/mol
LogP3.84
Rot. Bonds5

About dimethyl 1-(cyclohexylmethyl)-5-(4-fluorophenyl)pyrazole-3,4-dicarboxylate

dimethyl 1-(cyclohexylmethyl)-5-(4-fluorophenyl)pyrazole-3,4-dicarboxylate (PubChem CID 102153107) has the molecular formula C20H23FN2O4 and a molecular weight of 374.41 g/mol. Its IUPAC name is dimethyl 1-(cyclohexylmethyl)-5-(4-fluorophenyl)pyrazole-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(cyclohexylmethyl)-5-(4-fluorophenyl)pyrazole-3,4-dicarboxylate
PubChem CID102153107
Molecular FormulaC20H23FN2O4
Molecular Weight374.41 g/mol
Exact Mass374.16
IUPAC Namedimethyl 1-(cyclohexylmethyl)-5-(4-fluorophenyl)pyrazole-3,4-dicarboxylate
SMILESCOC(=O)c1nn(CC2CCCCC2)c(-c2ccc(F)cc2)c1C(=O)OC
InChIInChI=1S/C20H23FN2O4/c1-26-19(24)16-17(20(25)27-2)22-23(12-13-6-4-3-5-7-13)18(16)14-8-10-15(21)11-9-14/h8-11,13H,3-7,12H2,1-2H3
InChIKeyLLTKPKSLIQHWEE-UHFFFAOYSA-N
XLogP3.84
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(cyclohexylmethyl)-5-(4-fluorophenyl)pyrazole-3,4-dicarboxylate?
The IUPAC name of dimethyl 1-(cyclohexylmethyl)-5-(4-fluorophenyl)pyrazole-3,4-dicarboxylate (CID 102153107) is dimethyl 1-(cyclohexylmethyl)-5-(4-fluorophenyl)pyrazole-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 1-(cyclohexylmethyl)-5-(4-fluorophenyl)pyrazole-3,4-dicarboxylate?
The canonical SMILES for dimethyl 1-(cyclohexylmethyl)-5-(4-fluorophenyl)pyrazole-3,4-dicarboxylate is COC(=O)c1nn(CC2CCCCC2)c(-c2ccc(F)cc2)c1C(=O)OC.
What is the InChIKey of dimethyl 1-(cyclohexylmethyl)-5-(4-fluorophenyl)pyrazole-3,4-dicarboxylate?
The InChIKey is LLTKPKSLIQHWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O4/c1-26-19(24)16-17(20(25)27-2)22-23(12-13-6-4-3-5-7-13)18(16)14-8-10-15(21)11-9-14/h8-11,13H,3-7,12H2,1-2H3.
What are the key properties of dimethyl 1-(cyclohexylmethyl)-5-(4-fluorophenyl)pyrazole-3,4-dicarboxylate?
dimethyl 1-(cyclohexylmethyl)-5-(4-fluorophenyl)pyrazole-3,4-dicarboxylate has a molecular weight of 374.41 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(cyclohexylmethyl)-5-(4-fluorophenyl)pyrazole-3,4-dicarboxylate is sourced from PubChem (CID 102153107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).