ethyl 1-(2-chlorophenyl)-3,5-dimethylpyrazole-4-carboxylate

C14H15ClN2O2 — CID 656968

IUPACethyl 1-(2-chlorophenyl)-3,5-dimethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2ccccc2Cl)c1C
InChIInChI=1S/C14H15ClN2O2/c1-4-19-14(18)13-9(2)16-17(10(13)3)12-8-6-5-7-11(12)15/h5-8H,4H2,1-3H3
InChIKeyXQCKNCFQOJFQFK-UHFFFAOYSA-N
MW278.74 g/mol
LogP3.32
Rot. Bonds3

About ethyl 1-(2-chlorophenyl)-3,5-dimethylpyrazole-4-carboxylate

ethyl 1-(2-chlorophenyl)-3,5-dimethylpyrazole-4-carboxylate (PubChem CID 656968) has the molecular formula C14H15ClN2O2 and a molecular weight of 278.74 g/mol. Its IUPAC name is ethyl 1-(2-chlorophenyl)-3,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-chlorophenyl)-3,5-dimethylpyrazole-4-carboxylate
PubChem CID656968
Molecular FormulaC14H15ClN2O2
Molecular Weight278.74 g/mol
Exact Mass278.08
IUPAC Nameethyl 1-(2-chlorophenyl)-3,5-dimethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2ccccc2Cl)c1C
InChIInChI=1S/C14H15ClN2O2/c1-4-19-14(18)13-9(2)16-17(10(13)3)12-8-6-5-7-11(12)15/h5-8H,4H2,1-3H3
InChIKeyXQCKNCFQOJFQFK-UHFFFAOYSA-N
XLogP3.32
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-Dimethyl-1-(3-nitrophenyl)-1H-pyrazole-4-carboxylic acid ethyl ester
CID 656969
3,5-Dimethyl-1-phenyl-1H-pyrazole-4-carboxylic acid ethyl ester
CID 656964
1-(4-Aminophenyl)-3,5-Dimethyl-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester
CID 656966
3,5-Dimethyl-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 612275
3,6-dimethyl-1-phenylpyrano[4,3-c]pyrazol-4(1H)-one
CID 648662
Ethyl 5-methyl-1-phenyl-1H-pyrazole-4-carboxylate
CID 96680
5-Chloro-3-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 839949
5-Chloro-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde
CID 613027
ethyl 3,5-dimethyl-1-(4-nitrophenyl)-1H-pyrazole-4-carboxylate
CID 2740643
1-Cyanoethyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 3550569
ethyl 1-(3-chlorobenzyl)-5-methyl-1H-pyrazole-4-carboxylate
CID 684584
3,6-dimethyl-2-phenylpyrano[4,3-c]pyrazol-4(2H)-one
CID 13584466

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-chlorophenyl)-3,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(2-chlorophenyl)-3,5-dimethylpyrazole-4-carboxylate (CID 656968) is ethyl 1-(2-chlorophenyl)-3,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-chlorophenyl)-3,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(2-chlorophenyl)-3,5-dimethylpyrazole-4-carboxylate is CCOC(=O)c1c(C)nn(-c2ccccc2Cl)c1C.
What is the InChIKey of ethyl 1-(2-chlorophenyl)-3,5-dimethylpyrazole-4-carboxylate?
The InChIKey is XQCKNCFQOJFQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2/c1-4-19-14(18)13-9(2)16-17(10(13)3)12-8-6-5-7-11(12)15/h5-8H,4H2,1-3H3.
What are the key properties of ethyl 1-(2-chlorophenyl)-3,5-dimethylpyrazole-4-carboxylate?
ethyl 1-(2-chlorophenyl)-3,5-dimethylpyrazole-4-carboxylate has a molecular weight of 278.74 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-chlorophenyl)-3,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 656968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).