1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-3-carboxylic acid

C10H15N3O4 — CID 138040743

IUPAC1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-3-carboxylic acid
SMILESCn1cc(NC(=O)OC(C)(C)C)c(C(=O)O)n1
InChIInChI=1S/C10H15N3O4/c1-10(2,3)17-9(16)11-6-5-13(4)12-7(6)8(14)15/h5H,1-4H3,(H,11,16)(H,14,15)
InChIKeyQDBCOPQTZOPWON-UHFFFAOYSA-N
MW241.25 g/mol
LogP1.47
Rot. Bonds2

About 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-3-carboxylic acid

1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-3-carboxylic acid (PubChem CID 138040743) has the molecular formula C10H15N3O4 and a molecular weight of 241.25 g/mol. Its IUPAC name is 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-3-carboxylic acid
PubChem CID138040743
Molecular FormulaC10H15N3O4
Molecular Weight241.25 g/mol
Exact Mass241.11
IUPAC Name1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-3-carboxylic acid
SMILESCn1cc(NC(=O)OC(C)(C)C)c(C(=O)O)n1
InChIInChI=1S/C10H15N3O4/c1-10(2,3)17-9(16)11-6-5-13(4)12-7(6)8(14)15/h5H,1-4H3,(H,11,16)(H,14,15)
InChIKeyQDBCOPQTZOPWON-UHFFFAOYSA-N
XLogP1.47
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-3-carboxylic acid?
The IUPAC name of 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-3-carboxylic acid (CID 138040743) is 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-3-carboxylic acid is Cn1cc(NC(=O)OC(C)(C)C)c(C(=O)O)n1.
What is the InChIKey of 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-3-carboxylic acid?
The InChIKey is QDBCOPQTZOPWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O4/c1-10(2,3)17-9(16)11-6-5-13(4)12-7(6)8(14)15/h5H,1-4H3,(H,11,16)(H,14,15).
What are the key properties of 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-3-carboxylic acid?
1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-3-carboxylic acid has a molecular weight of 241.25 g/mol, XLogP of 1.47, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-3-carboxylic acid is sourced from PubChem (CID 138040743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).