5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrazole-3-carboxylic acid

C9H12N2O4 — CID 136574708

IUPAC5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrazole-3-carboxylic acid
SMILESCC(C)(C)OC(=O)c1cc(C(=O)O)n[nH]1
InChIInChI=1S/C9H12N2O4/c1-9(2,3)15-8(14)6-4-5(7(12)13)10-11-6/h4H,1-3H3,(H,10,11)(H,12,13)
InChIKeyXRKWFUCBJKFYOK-UHFFFAOYSA-N
MW212.20 g/mol
LogP1.06
Rot. Bonds2

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

5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrazole-3-carboxylic acid (PubChem CID 136574708) has the molecular formula C9H12N2O4 and a molecular weight of 212.20 g/mol. Its IUPAC name is 5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrazole-3-carboxylic acid
PubChem CID136574708
Molecular FormulaC9H12N2O4
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC Name5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrazole-3-carboxylic acid
SMILESCC(C)(C)OC(=O)c1cc(C(=O)O)n[nH]1
InChIInChI=1S/C9H12N2O4/c1-9(2,3)15-8(14)6-4-5(7(12)13)10-11-6/h4H,1-3H3,(H,10,11)(H,12,13)
InChIKeyXRKWFUCBJKFYOK-UHFFFAOYSA-N
XLogP1.06
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

gadolinium(3+);bis(1H-pyrazole-3,5-dicarboxylic acid);hydrate
CID 23730641
tert-butyl 3-(3,5-dichlorophenyl)-1H-pyrazole-5-carboxylate
CID 86620042
tert-butyl 3-[benzyl-(4-methylphenyl)carbamoyl]-1H-pyrazole-5-carboxylate
CID 167781120
tert-butyl 3-(3,4-dichlorophenyl)-1H-pyrazole-5-carboxylate
CID 86614809
tert-butyl 4-amino-1H-pyrrole-2-carboxylate
CID 61310600
5-(2-methylbutan-2-yl)-1H-pyrazole-3-carboxylic acid
CID 69116852
5-[2-(2,4,5-trimethylphenyl)propan-2-yl]-1H-pyrazole-3-carboxylic acid
CID 82488584
2-[(2-methylpropan-2-yl)oxycarbonyl]-1H-imidazole-5-carboxylic acid
CID 23502132
tert-butyl 3-[(6-fluoropyridine-3-carbonyl)amino]-1H-pyrazole-5-carboxylate
CID 126839909
5-ethyl-1H-pyrazole-3-carboxylic acid
CID 4913402
1-[(2-methylpropan-2-yl)oxycarbonyl]isoquinoline-3-carboxylic acid
CID 53302301
5-[2-(4-methoxy-3-methylphenyl)propan-2-yl]-1H-pyrazole-3-carboxylic acid
CID 82489004

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrazole-3-carboxylic acid (CID 136574708) is 5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrazole-3-carboxylic acid is CC(C)(C)OC(=O)c1cc(C(=O)O)n[nH]1.
What is the InChIKey of 5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrazole-3-carboxylic acid?
The InChIKey is XRKWFUCBJKFYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-9(2,3)15-8(14)6-4-5(7(12)13)10-11-6/h4H,1-3H3,(H,10,11)(H,12,13).
What are the key properties of 5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrazole-3-carboxylic acid?
5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrazole-3-carboxylic acid has a molecular weight of 212.20 g/mol, XLogP of 1.06, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 136574708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).