1,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]pyrazole-3-carboxylic acid

C11H16N2O4 — CID 118158643

IUPAC1,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]pyrazole-3-carboxylic acid
SMILESCc1c(C(=O)OC(C)(C)C)c(C(=O)O)nn1C
InChIInChI=1S/C11H16N2O4/c1-6-7(10(16)17-11(2,3)4)8(9(14)15)12-13(6)5/h1-5H3,(H,14,15)
InChIKeyAHUVSRGEDKFIGC-UHFFFAOYSA-N
MW240.26 g/mol
LogP1.38
Rot. Bonds2

About 1,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]pyrazole-3-carboxylic acid

1,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]pyrazole-3-carboxylic acid (PubChem CID 118158643) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is 1,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]pyrazole-3-carboxylic acid
PubChem CID118158643
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name1,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]pyrazole-3-carboxylic acid
SMILESCc1c(C(=O)OC(C)(C)C)c(C(=O)O)nn1C
InChIInChI=1S/C11H16N2O4/c1-6-7(10(16)17-11(2,3)4)8(9(14)15)12-13(6)5/h1-5H3,(H,14,15)
InChIKeyAHUVSRGEDKFIGC-UHFFFAOYSA-N
XLogP1.38
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 4-formyl-1,3-dimethyl-1H-pyrazole-5-carboxylate
CID 22356652
1,5-Dimethyl-4-methoxycarbonyl-1h-pyrazole-3-carboxylic acid
CID 10535943
Dimethyl 1-(2-cyanoethyl)-5-methyl-1H-pyrazole-3,4-dicarboxylate
CID 24208970
3-(methoxycarbonyl)-1,4-dimethyl-1H-pyrazole-5-carboxylic acid
CID 131491740
3-Ethoxycarbonyl-5-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid
CID 102455902
Dimethyl 1-ethenyl-5-methylpyrazole-3,4-dicarboxylate
CID 86095222
Ethyl 1,3,4-trimethyl-1H-pyrazole-5-carboxylate
CID 9855653
4-Ethoxycarbonyl-5-(1-hydroxymethyl)-1,3-dimethylpyrazole
CID 12520024
1,3,4-Trimethyl-1H-pyrazole-5-carboxylic acid
CID 17776585
Ethyl 5-(1-hydroxyethyl)-1,3-dimethylpyrazole-4-carboxylate
CID 12520025
Ethyl 1-(2-ethoxy-2-oxoethyl)-5-(hydroxymethyl)-3-methylpyrazole-4-carboxylate
CID 12677008
Ethyl 1-(2-ethoxy-2-oxoethyl)-5-(1-hydroxyethyl)-3-methylpyrazole-4-carboxylate
CID 12677009

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]pyrazole-3-carboxylic acid (CID 118158643) is 1,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]pyrazole-3-carboxylic acid is Cc1c(C(=O)OC(C)(C)C)c(C(=O)O)nn1C.
What is the InChIKey of 1,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]pyrazole-3-carboxylic acid?
The InChIKey is AHUVSRGEDKFIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-6-7(10(16)17-11(2,3)4)8(9(14)15)12-13(6)5/h1-5H3,(H,14,15).
What are the key properties of 1,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]pyrazole-3-carboxylic acid?
1,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]pyrazole-3-carboxylic acid has a molecular weight of 240.26 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 118158643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).