methyl 5-(cyclohexylmethyl)-1-[(4-fluorophenyl)methyl]-3-phenylpyrazole-4-carboxylate

C25H27FN2O2 — CID 134951292

IUPACmethyl 5-(cyclohexylmethyl)-1-[(4-fluorophenyl)methyl]-3-phenylpyrazole-4-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)nn(Cc2ccc(F)cc2)c1CC1CCCCC1
InChIInChI=1S/C25H27FN2O2/c1-30-25(29)23-22(16-18-8-4-2-5-9-18)28(17-19-12-14-21(26)15-13-19)27-24(23)20-10-6-3-7-11-20/h3,6-7,10-15,18H,2,4-5,8-9,16-17H2,1H3
InChIKeyKGZZIJLSHJHINO-UHFFFAOYSA-N
MW406.50 g/mol
LogP5.65
Rot. Bonds6

About methyl 5-(cyclohexylmethyl)-1-[(4-fluorophenyl)methyl]-3-phenylpyrazole-4-carboxylate

methyl 5-(cyclohexylmethyl)-1-[(4-fluorophenyl)methyl]-3-phenylpyrazole-4-carboxylate (PubChem CID 134951292) has the molecular formula C25H27FN2O2 and a molecular weight of 406.50 g/mol. Its IUPAC name is methyl 5-(cyclohexylmethyl)-1-[(4-fluorophenyl)methyl]-3-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(cyclohexylmethyl)-1-[(4-fluorophenyl)methyl]-3-phenylpyrazole-4-carboxylate
PubChem CID134951292
Molecular FormulaC25H27FN2O2
Molecular Weight406.50 g/mol
Exact Mass406.21
IUPAC Namemethyl 5-(cyclohexylmethyl)-1-[(4-fluorophenyl)methyl]-3-phenylpyrazole-4-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)nn(Cc2ccc(F)cc2)c1CC1CCCCC1
InChIInChI=1S/C25H27FN2O2/c1-30-25(29)23-22(16-18-8-4-2-5-9-18)28(17-19-12-14-21(26)15-13-19)27-24(23)20-10-6-3-7-11-20/h3,6-7,10-15,18H,2,4-5,8-9,16-17H2,1H3
InChIKeyKGZZIJLSHJHINO-UHFFFAOYSA-N
XLogP5.65
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.50
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(cyclohexylmethyl)-1-[(4-fluorophenyl)methyl]-3-phenylpyrazole-4-carboxylate?
The IUPAC name of methyl 5-(cyclohexylmethyl)-1-[(4-fluorophenyl)methyl]-3-phenylpyrazole-4-carboxylate (CID 134951292) is methyl 5-(cyclohexylmethyl)-1-[(4-fluorophenyl)methyl]-3-phenylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-(cyclohexylmethyl)-1-[(4-fluorophenyl)methyl]-3-phenylpyrazole-4-carboxylate?
The canonical SMILES for methyl 5-(cyclohexylmethyl)-1-[(4-fluorophenyl)methyl]-3-phenylpyrazole-4-carboxylate is COC(=O)c1c(-c2ccccc2)nn(Cc2ccc(F)cc2)c1CC1CCCCC1.
What is the InChIKey of methyl 5-(cyclohexylmethyl)-1-[(4-fluorophenyl)methyl]-3-phenylpyrazole-4-carboxylate?
The InChIKey is KGZZIJLSHJHINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O2/c1-30-25(29)23-22(16-18-8-4-2-5-9-18)28(17-19-12-14-21(26)15-13-19)27-24(23)20-10-6-3-7-11-20/h3,6-7,10-15,18H,2,4-5,8-9,16-17H2,1H3.
What are the key properties of methyl 5-(cyclohexylmethyl)-1-[(4-fluorophenyl)methyl]-3-phenylpyrazole-4-carboxylate?
methyl 5-(cyclohexylmethyl)-1-[(4-fluorophenyl)methyl]-3-phenylpyrazole-4-carboxylate has a molecular weight of 406.50 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(cyclohexylmethyl)-1-[(4-fluorophenyl)methyl]-3-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 134951292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).