ethyl 1-(4-chlorophenyl)-5-(difluoromethyl)pyrazole-4-carboxylate

C13H11ClF2N2O2 — CID 63235067

IUPACethyl 1-(4-chlorophenyl)-5-(difluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(Cl)cc2)c1C(F)F
InChIInChI=1S/C13H11ClF2N2O2/c1-2-20-13(19)10-7-17-18(11(10)12(15)16)9-5-3-8(14)4-6-9/h3-7,12H,2H2,1H3
InChIKeySKRCFRHSTSAWQF-UHFFFAOYSA-N
MW300.69 g/mol
LogP3.64
Rot. Bonds4

About ethyl 1-(4-chlorophenyl)-5-(difluoromethyl)pyrazole-4-carboxylate

ethyl 1-(4-chlorophenyl)-5-(difluoromethyl)pyrazole-4-carboxylate (PubChem CID 63235067) has the molecular formula C13H11ClF2N2O2 and a molecular weight of 300.69 g/mol. Its IUPAC name is ethyl 1-(4-chlorophenyl)-5-(difluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-chlorophenyl)-5-(difluoromethyl)pyrazole-4-carboxylate
PubChem CID63235067
Molecular FormulaC13H11ClF2N2O2
Molecular Weight300.69 g/mol
Exact Mass300.05
IUPAC Nameethyl 1-(4-chlorophenyl)-5-(difluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(Cl)cc2)c1C(F)F
InChIInChI=1S/C13H11ClF2N2O2/c1-2-20-13(19)10-7-17-18(11(10)12(15)16)9-5-3-8(14)4-6-9/h3-7,12H,2H2,1H3
InChIKeySKRCFRHSTSAWQF-UHFFFAOYSA-N
XLogP3.64
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.69
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-(3,4-dichlorophenyl)-5-(difluoromethyl)pyrazole-4-carboxylate
CID 63235195
ethyl 5-chloro-1-(4-fluorophenyl)pyrazole-4-carboxylate
CID 22228090
ethyl 1-(3-chloro-4-fluorophenyl)-5-methylpyrazole-4-carboxylate
CID 83401193
ethyl 5-(difluoromethyl)-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 63234944
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-chloro-3-fluorophenyl)pyrazole-4-carboxylate
CID 79150341
ethyl 5-(3-bromophenyl)-1-(4-chlorophenyl)pyrazole-4-carboxylate
CID 71604734
ethyl 5-[[2-(4-chlorophenyl)acetyl]amino]-1-phenylpyrazole-4-carboxylate
CID 5086610
ethyl 1-(4-hydroxyphenyl)-5-methylpyrazole-4-carboxylate
CID 86692424
ethyl 1-[4-[(4-chlorophenyl)methyl-methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 38032998
ethyl 5-bromo-1-(4-bromophenyl)pyrazole-4-carboxylate
CID 53429357

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-chlorophenyl)-5-(difluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(4-chlorophenyl)-5-(difluoromethyl)pyrazole-4-carboxylate (CID 63235067) is ethyl 1-(4-chlorophenyl)-5-(difluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-chlorophenyl)-5-(difluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(4-chlorophenyl)-5-(difluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(Cl)cc2)c1C(F)F.
What is the InChIKey of ethyl 1-(4-chlorophenyl)-5-(difluoromethyl)pyrazole-4-carboxylate?
The InChIKey is SKRCFRHSTSAWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF2N2O2/c1-2-20-13(19)10-7-17-18(11(10)12(15)16)9-5-3-8(14)4-6-9/h3-7,12H,2H2,1H3.
What are the key properties of ethyl 1-(4-chlorophenyl)-5-(difluoromethyl)pyrazole-4-carboxylate?
ethyl 1-(4-chlorophenyl)-5-(difluoromethyl)pyrazole-4-carboxylate has a molecular weight of 300.69 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-chlorophenyl)-5-(difluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 63235067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).