5-methoxycarbonyl-1-propan-2-ylpyrazole-3-carboxylic acid

C9H12N2O4 — CID 117218592

IUPAC5-methoxycarbonyl-1-propan-2-ylpyrazole-3-carboxylic acid
SMILESCOC(=O)c1cc(C(=O)O)nn1C(C)C
InChIInChI=1S/C9H12N2O4/c1-5(2)11-7(9(14)15-3)4-6(10-11)8(12)13/h4-5H,1-3H3,(H,12,13)
InChIKeyAPDBUYFFNYIZKR-UHFFFAOYSA-N
MW212.20 g/mol
LogP0.95
Rot. Bonds3

About 5-methoxycarbonyl-1-propan-2-ylpyrazole-3-carboxylic acid

5-methoxycarbonyl-1-propan-2-ylpyrazole-3-carboxylic acid (PubChem CID 117218592) has the molecular formula C9H12N2O4 and a molecular weight of 212.20 g/mol. Its IUPAC name is 5-methoxycarbonyl-1-propan-2-ylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-methoxycarbonyl-1-propan-2-ylpyrazole-3-carboxylic acid
PubChem CID117218592
Molecular FormulaC9H12N2O4
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC Name5-methoxycarbonyl-1-propan-2-ylpyrazole-3-carboxylic acid
SMILESCOC(=O)c1cc(C(=O)O)nn1C(C)C
InChIInChI=1S/C9H12N2O4/c1-5(2)11-7(9(14)15-3)4-6(10-11)8(12)13/h4-5H,1-3H3,(H,12,13)
InChIKeyAPDBUYFFNYIZKR-UHFFFAOYSA-N
XLogP0.95
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-propan-2-ylpyrazole-3,5-dicarboxylic acid
CID 117215590
5-methoxy-1-propan-2-ylpyrazole-3-carboxylic acid
CID 83864411
5-(cyclopentylcarbamoyl)-1-propan-2-ylpyrazole-3-carboxylic acid
CID 117218445
3-(4-methoxyphenoxy)carbonyl-1-propan-2-ylpyrazole-5-carboxylic acid
CID 117215572
dibenzyl 1-propan-2-ylpyrazole-3,5-dicarboxylate
CID 146247812
3-(4-chlorophenoxy)carbonyl-1-propan-2-ylpyrazole-5-carboxylic acid
CID 117215568
methyl 5-fluorosulfonyl-1-propan-2-ylpyrazole-3-carboxylate
CID 165460531
7-methoxycarbonyl-2-methylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 143346586
3-(1,3-dihydroisoindole-2-carbonyl)-1-propan-2-ylpyrazole-5-carboxylic acid
CID 117215506
2-amino-7-methoxycarbonyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 59461318
3-bromo-1-propan-2-ylpyrazole-5-carboxylic acid
CID 131449574
methyl 1-[(1S)-1-(2-fluorophenyl)ethyl]-3-(methylcarbamoyl)pyrazole-5-carboxylate
CID 146992793

Frequently Asked Questions

What is the IUPAC name of 5-methoxycarbonyl-1-propan-2-ylpyrazole-3-carboxylic acid?
The IUPAC name of 5-methoxycarbonyl-1-propan-2-ylpyrazole-3-carboxylic acid (CID 117218592) is 5-methoxycarbonyl-1-propan-2-ylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-methoxycarbonyl-1-propan-2-ylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-methoxycarbonyl-1-propan-2-ylpyrazole-3-carboxylic acid is COC(=O)c1cc(C(=O)O)nn1C(C)C.
What is the InChIKey of 5-methoxycarbonyl-1-propan-2-ylpyrazole-3-carboxylic acid?
The InChIKey is APDBUYFFNYIZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-5(2)11-7(9(14)15-3)4-6(10-11)8(12)13/h4-5H,1-3H3,(H,12,13).
What are the key properties of 5-methoxycarbonyl-1-propan-2-ylpyrazole-3-carboxylic acid?
5-methoxycarbonyl-1-propan-2-ylpyrazole-3-carboxylic acid has a molecular weight of 212.20 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxycarbonyl-1-propan-2-ylpyrazole-3-carboxylic acid is sourced from PubChem (CID 117218592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).