ethyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate

C14H16N2O2 — CID 656964

IUPACethyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C14H16N2O2/c1-4-18-14(17)13-10(2)15-16(11(13)3)12-8-6-5-7-9-12/h5-9H,4H2,1-3H3
InChIKeyBUIZDUYEIRRDAV-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.67
Rot. Bonds3

About ethyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate

ethyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (PubChem CID 656964) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
PubChem CID656964
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Nameethyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C14H16N2O2/c1-4-18-14(17)13-10(2)15-16(11(13)3)12-8-6-5-7-9-12/h5-9H,4H2,1-3H3
InChIKeyBUIZDUYEIRRDAV-UHFFFAOYSA-N
XLogP2.67
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1H-Pyrazole-4-carboxaldehyde, 3,5-dimethyl-1-phenyl-
CID 89179
3,5-Dimethyl-1-(3-nitrophenyl)-1H-pyrazole-4-carboxylic acid ethyl ester
CID 656969
1-(3,5-Dimethyl-1-phenyl-1H-pyrazol-4-yl)ethanone
CID 607923
1-(4-Aminophenyl)-3,5-Dimethyl-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester
CID 656966
1-(2-Chlorophenyl)-3,5-Dimethyl-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester
CID 656968
5-Methyl-1-phenylpyrazole-4-carboxylic acid
CID 145221
3,5-Dimethyl-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 612275
1-(4-Methoxyphenyl)-3,5-Dimethyl-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester
CID 656965
3,6-dimethyl-1-phenylpyrano[4,3-c]pyrazol-4(1H)-one
CID 648662
ethyl 4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoate
CID 2741137
Ethyl 5-methyl-1-phenyl-1H-pyrazole-4-carboxylate
CID 96680
5-Chloro-3-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 839949

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The IUPAC name of ethyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (CID 656964) is ethyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is CCOC(=O)c1c(C)nn(-c2ccccc2)c1C.
What is the InChIKey of ethyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The InChIKey is BUIZDUYEIRRDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-4-18-14(17)13-10(2)15-16(11(13)3)12-8-6-5-7-9-12/h5-9H,4H2,1-3H3.
What are the key properties of ethyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
ethyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate has a molecular weight of 244.29 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 656964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).