ethyl 5-(difluoromethyl)-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate

C15H16F2N2O2 — CID 63234944

IUPACethyl 5-(difluoromethyl)-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2ccc(C)cc2)c1C(F)F
InChIInChI=1S/C15H16F2N2O2/c1-3-21-15(20)12-8-18-19(13(12)14(16)17)9-11-6-4-10(2)5-7-11/h4-8,14H,3,9H2,1-2H3
InChIKeyOSPYZPRERHDMDG-UHFFFAOYSA-N
MW294.30 g/mol
LogP3.35
Rot. Bonds5

About ethyl 5-(difluoromethyl)-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate

ethyl 5-(difluoromethyl)-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate (PubChem CID 63234944) has the molecular formula C15H16F2N2O2 and a molecular weight of 294.30 g/mol. Its IUPAC name is ethyl 5-(difluoromethyl)-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(difluoromethyl)-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
PubChem CID63234944
Molecular FormulaC15H16F2N2O2
Molecular Weight294.30 g/mol
Exact Mass294.12
IUPAC Nameethyl 5-(difluoromethyl)-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2ccc(C)cc2)c1C(F)F
InChIInChI=1S/C15H16F2N2O2/c1-3-21-15(20)12-8-18-19(13(12)14(16)17)9-11-6-4-10(2)5-7-11/h4-8,14H,3,9H2,1-2H3
InChIKeyOSPYZPRERHDMDG-UHFFFAOYSA-N
XLogP3.35
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-benzyl-5-propan-2-ylpyrazole-4-carboxylate
CID 60768852
ethyl 5-(difluoromethyl)-1-(2-hydroxyethyl)pyrazole-4-carboxylate
CID 63235025
ethyl 5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 55175786
ethyl 5-amino-1-[(4-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 778101
ethyl 1-(4-chlorophenyl)-5-(difluoromethyl)pyrazole-4-carboxylate
CID 63235067
ethane;ethyl 5-amino-1-[(4-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 144730846
ethyl 5-amino-1-benzylpyrazole-4-carboxylate
CID 785810
ethyl 1-[(4-chlorophenyl)methyl]-5-propylpyrazole-4-carboxylate
CID 63278765
ethyl 1-(3,4-dichlorophenyl)-5-(difluoromethyl)pyrazole-4-carboxylate
CID 63235195
ethyl 1-[[cyclopropyl-[(3-methylphenyl)methyl]amino]methyl]-5-(difluoromethyl)pyrazole-4-carboxylate
CID 56575504
ethyl 1-[[4-(2-anilino-2-oxoethyl)piperazin-1-yl]methyl]-5-(difluoromethyl)pyrazole-4-carboxylate
CID 56575570
ethyl 5-(difluoromethyl)-1-[[[1-(4-fluorophenyl)-2,2-dimethylpropyl]amino]methyl]pyrazole-4-carboxylate
CID 56575906

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(difluoromethyl)-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(difluoromethyl)-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate (CID 63234944) is ethyl 5-(difluoromethyl)-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(difluoromethyl)-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(difluoromethyl)-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(Cc2ccc(C)cc2)c1C(F)F.
What is the InChIKey of ethyl 5-(difluoromethyl)-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
The InChIKey is OSPYZPRERHDMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N2O2/c1-3-21-15(20)12-8-18-19(13(12)14(16)17)9-11-6-4-10(2)5-7-11/h4-8,14H,3,9H2,1-2H3.
What are the key properties of ethyl 5-(difluoromethyl)-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
ethyl 5-(difluoromethyl)-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate has a molecular weight of 294.30 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(difluoromethyl)-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 63234944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).