methyl 1-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylate

C26H28FN3O5 — CID 118395916

IUPACmethyl 1-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)c2cc(-c3c(OC)cccc3OC)n(-c3ccc(F)cc3)n2)CCCCC1
InChIInChI=1S/C26H28FN3O5/c1-33-21-8-7-9-22(34-2)23(21)20-16-19(29-30(20)18-12-10-17(27)11-13-18)24(31)28-26(25(32)35-3)14-5-4-6-15-26/h7-13,16H,4-6,14-15H2,1-3H3,(H,28,31)
InChIKeyAIRWTYUQTKBUCW-UHFFFAOYSA-N
MW481.52 g/mol
LogP4.30
Rot. Bonds7

About methyl 1-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylate

methyl 1-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylate (PubChem CID 118395916) has the molecular formula C26H28FN3O5 and a molecular weight of 481.52 g/mol. Its IUPAC name is methyl 1-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylate
PubChem CID118395916
Molecular FormulaC26H28FN3O5
Molecular Weight481.52 g/mol
Exact Mass481.20
IUPAC Namemethyl 1-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)c2cc(-c3c(OC)cccc3OC)n(-c3ccc(F)cc3)n2)CCCCC1
InChIInChI=1S/C26H28FN3O5/c1-33-21-8-7-9-22(34-2)23(21)20-16-19(29-30(20)18-12-10-17(27)11-13-18)24(31)28-26(25(32)35-3)14-5-4-6-15-26/h7-13,16H,4-6,14-15H2,1-3H3,(H,28,31)
InChIKeyAIRWTYUQTKBUCW-UHFFFAOYSA-N
XLogP4.30
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylate (CID 118395916) is methyl 1-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylate is COC(=O)C1(NC(=O)c2cc(-c3c(OC)cccc3OC)n(-c3ccc(F)cc3)n2)CCCCC1.
What is the InChIKey of methyl 1-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylate?
The InChIKey is AIRWTYUQTKBUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O5/c1-33-21-8-7-9-22(34-2)23(21)20-16-19(29-30(20)18-12-10-17(27)11-13-18)24(31)28-26(25(32)35-3)14-5-4-6-15-26/h7-13,16H,4-6,14-15H2,1-3H3,(H,28,31).
What are the key properties of methyl 1-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylate?
methyl 1-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylate has a molecular weight of 481.52 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 118395916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).