4-ethoxycarbonyl-1-methyl-5-(2-methylpropyl)pyrazole-3-carboxylic acid

C12H18N2O4 — CID 11572402

IUPAC4-ethoxycarbonyl-1-methyl-5-(2-methylpropyl)pyrazole-3-carboxylic acid
SMILESCCOC(=O)c1c(C(=O)O)nn(C)c1CC(C)C
InChIInChI=1S/C12H18N2O4/c1-5-18-12(17)9-8(6-7(2)3)14(4)13-10(9)11(15)16/h7H,5-6H2,1-4H3,(H,15,16)
InChIKeyNOTCBPNEQGKKNT-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.49
Rot. Bonds5

About 4-ethoxycarbonyl-1-methyl-5-(2-methylpropyl)pyrazole-3-carboxylic acid

4-ethoxycarbonyl-1-methyl-5-(2-methylpropyl)pyrazole-3-carboxylic acid (PubChem CID 11572402) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 4-ethoxycarbonyl-1-methyl-5-(2-methylpropyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-ethoxycarbonyl-1-methyl-5-(2-methylpropyl)pyrazole-3-carboxylic acid
PubChem CID11572402
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name4-ethoxycarbonyl-1-methyl-5-(2-methylpropyl)pyrazole-3-carboxylic acid
SMILESCCOC(=O)c1c(C(=O)O)nn(C)c1CC(C)C
InChIInChI=1S/C12H18N2O4/c1-5-18-12(17)9-8(6-7(2)3)14(4)13-10(9)11(15)16/h7H,5-6H2,1-4H3,(H,15,16)
InChIKeyNOTCBPNEQGKKNT-UHFFFAOYSA-N
XLogP1.49
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxycarbonyl-1-methyl-5-(2-methylpropyl)pyrazole-3-carboxylic acid?
The IUPAC name of 4-ethoxycarbonyl-1-methyl-5-(2-methylpropyl)pyrazole-3-carboxylic acid (CID 11572402) is 4-ethoxycarbonyl-1-methyl-5-(2-methylpropyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-ethoxycarbonyl-1-methyl-5-(2-methylpropyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 4-ethoxycarbonyl-1-methyl-5-(2-methylpropyl)pyrazole-3-carboxylic acid is CCOC(=O)c1c(C(=O)O)nn(C)c1CC(C)C.
What is the InChIKey of 4-ethoxycarbonyl-1-methyl-5-(2-methylpropyl)pyrazole-3-carboxylic acid?
The InChIKey is NOTCBPNEQGKKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-5-18-12(17)9-8(6-7(2)3)14(4)13-10(9)11(15)16/h7H,5-6H2,1-4H3,(H,15,16).
What are the key properties of 4-ethoxycarbonyl-1-methyl-5-(2-methylpropyl)pyrazole-3-carboxylic acid?
4-ethoxycarbonyl-1-methyl-5-(2-methylpropyl)pyrazole-3-carboxylic acid has a molecular weight of 254.29 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxycarbonyl-1-methyl-5-(2-methylpropyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 11572402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).