ethyl 5-methyl-1-(3-methylbutyl)pyrazole-4-carboxylate

C12H20N2O2 — CID 63235032

IUPACethyl 5-methyl-1-(3-methylbutyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CCC(C)C)c1C
InChIInChI=1S/C12H20N2O2/c1-5-16-12(15)11-8-13-14(10(11)4)7-6-9(2)3/h8-9H,5-7H2,1-4H3
InChIKeyFRRLZTROLHCOHX-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.41
Rot. Bonds5

About ethyl 5-methyl-1-(3-methylbutyl)pyrazole-4-carboxylate

ethyl 5-methyl-1-(3-methylbutyl)pyrazole-4-carboxylate (PubChem CID 63235032) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is ethyl 5-methyl-1-(3-methylbutyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-1-(3-methylbutyl)pyrazole-4-carboxylate
PubChem CID63235032
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Nameethyl 5-methyl-1-(3-methylbutyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CCC(C)C)c1C
InChIInChI=1S/C12H20N2O2/c1-5-16-12(15)11-8-13-14(10(11)4)7-6-9(2)3/h8-9H,5-7H2,1-4H3
InChIKeyFRRLZTROLHCOHX-UHFFFAOYSA-N
XLogP2.41
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-(2-amino-2-sulfanylideneethyl)-5-methylpyrazole-4-carboxylate
CID 58127856
ethyl 5-amino-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 43145818
ethyl 5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 55175786
ethyl 1-cyclopropyl-5-methylpyrazole-4-carboxylate
CID 58861331
ethyl 1-(3-methylbutyl)tetrazole-5-carboxylate
CID 79318083
ethyl 5-(difluoromethyl)-1-(2-hydroxyethyl)pyrazole-4-carboxylate
CID 63235025
ethyl 1-[2-(dimethylamino)ethyl]-5-propan-2-ylpyrazole-4-carboxylate
CID 55173850
(3S,4S)-4-methyl-1-[5-methyl-1-(3-methylbutyl)pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 122112047
ethyl 1-(4-hydroxyphenyl)-5-methylpyrazole-4-carboxylate
CID 86692424
ethyl 1-cyclohexyl-5-methylpyrazole-4-carboxylate
CID 58861401
ethyl 5-methyl-1-[4-(pentan-2-ylcarbamoyl)phenyl]pyrazole-4-carboxylate
CID 46403241
6-methyl-1-[5-methyl-1-(3-methylbutyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid
CID 122112776

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-1-(3-methylbutyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-methyl-1-(3-methylbutyl)pyrazole-4-carboxylate (CID 63235032) is ethyl 5-methyl-1-(3-methylbutyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-1-(3-methylbutyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-1-(3-methylbutyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(CCC(C)C)c1C.
What is the InChIKey of ethyl 5-methyl-1-(3-methylbutyl)pyrazole-4-carboxylate?
The InChIKey is FRRLZTROLHCOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-5-16-12(15)11-8-13-14(10(11)4)7-6-9(2)3/h8-9H,5-7H2,1-4H3.
What are the key properties of ethyl 5-methyl-1-(3-methylbutyl)pyrazole-4-carboxylate?
ethyl 5-methyl-1-(3-methylbutyl)pyrazole-4-carboxylate has a molecular weight of 224.30 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-1-(3-methylbutyl)pyrazole-4-carboxylate is sourced from PubChem (CID 63235032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).