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

C24H27FN2O2 — CID 135065438

IUPACethyl 1-[(4-fluorophenyl)methyl]-5-pentyl-3-phenylpyrazole-4-carboxylate
SMILESCCCCCc1c(C(=O)OCC)c(-c2ccccc2)nn1Cc1ccc(F)cc1
InChIInChI=1S/C24H27FN2O2/c1-3-5-7-12-21-22(24(28)29-4-2)23(19-10-8-6-9-11-19)26-27(21)17-18-13-15-20(25)16-14-18/h6,8-11,13-16H,3-5,7,12,17H2,1-2H3
InChIKeyDVHAXWVEVLEOIW-UHFFFAOYSA-N
MW394.49 g/mol
LogP5.65
Rot. Bonds9

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

ethyl 1-[(4-fluorophenyl)methyl]-5-pentyl-3-phenylpyrazole-4-carboxylate (PubChem CID 135065438) has the molecular formula C24H27FN2O2 and a molecular weight of 394.49 g/mol. Its IUPAC name is ethyl 1-[(4-fluorophenyl)methyl]-5-pentyl-3-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-fluorophenyl)methyl]-5-pentyl-3-phenylpyrazole-4-carboxylate
PubChem CID135065438
Molecular FormulaC24H27FN2O2
Molecular Weight394.49 g/mol
Exact Mass394.21
IUPAC Nameethyl 1-[(4-fluorophenyl)methyl]-5-pentyl-3-phenylpyrazole-4-carboxylate
SMILESCCCCCc1c(C(=O)OCC)c(-c2ccccc2)nn1Cc1ccc(F)cc1
InChIInChI=1S/C24H27FN2O2/c1-3-5-7-12-21-22(24(28)29-4-2)23(19-10-8-6-9-11-19)26-27(21)17-18-13-15-20(25)16-14-18/h6,8-11,13-16H,3-5,7,12,17H2,1-2H3
InChIKeyDVHAXWVEVLEOIW-UHFFFAOYSA-N
XLogP5.65
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.49
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-fluorophenyl)methyl]-5-pentyl-3-phenylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[(4-fluorophenyl)methyl]-5-pentyl-3-phenylpyrazole-4-carboxylate (CID 135065438) is ethyl 1-[(4-fluorophenyl)methyl]-5-pentyl-3-phenylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(4-fluorophenyl)methyl]-5-pentyl-3-phenylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(4-fluorophenyl)methyl]-5-pentyl-3-phenylpyrazole-4-carboxylate is CCCCCc1c(C(=O)OCC)c(-c2ccccc2)nn1Cc1ccc(F)cc1.
What is the InChIKey of ethyl 1-[(4-fluorophenyl)methyl]-5-pentyl-3-phenylpyrazole-4-carboxylate?
The InChIKey is DVHAXWVEVLEOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O2/c1-3-5-7-12-21-22(24(28)29-4-2)23(19-10-8-6-9-11-19)26-27(21)17-18-13-15-20(25)16-14-18/h6,8-11,13-16H,3-5,7,12,17H2,1-2H3.
What are the key properties of ethyl 1-[(4-fluorophenyl)methyl]-5-pentyl-3-phenylpyrazole-4-carboxylate?
ethyl 1-[(4-fluorophenyl)methyl]-5-pentyl-3-phenylpyrazole-4-carboxylate has a molecular weight of 394.49 g/mol, XLogP of 5.65, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-fluorophenyl)methyl]-5-pentyl-3-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 135065438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).