3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-methylpyrazole-4-carboxylic acid

C15H23N3O6 — CID 151804116

IUPAC3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-methylpyrazole-4-carboxylic acid
SMILESCn1cc(C(=O)O)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C15H23N3O6/c1-14(2,3)23-12(21)18(13(22)24-15(4,5)6)10-9(11(19)20)8-17(7)16-10/h8H,1-7H3,(H,19,20)
InChIKeyRZFUHTHRXZSIJY-UHFFFAOYSA-N
MW341.36 g/mol
LogP2.79
Rot. Bonds2

About 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-methylpyrazole-4-carboxylic acid

3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-methylpyrazole-4-carboxylic acid (PubChem CID 151804116) has the molecular formula C15H23N3O6 and a molecular weight of 341.36 g/mol. Its IUPAC name is 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-methylpyrazole-4-carboxylic acid
PubChem CID151804116
Molecular FormulaC15H23N3O6
Molecular Weight341.36 g/mol
Exact Mass341.16
IUPAC Name3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-methylpyrazole-4-carboxylic acid
SMILESCn1cc(C(=O)O)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C15H23N3O6/c1-14(2,3)23-12(21)18(13(22)24-15(4,5)6)10-9(11(19)20)8-17(7)16-10/h8H,1-7H3,(H,19,20)
InChIKeyRZFUHTHRXZSIJY-UHFFFAOYSA-N
XLogP2.79
TPSA110.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-methylpyrazole-4-carboxylic acid (CID 151804116) is 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-methylpyrazole-4-carboxylic acid is Cn1cc(C(=O)O)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1.
What is the InChIKey of 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is RZFUHTHRXZSIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O6/c1-14(2,3)23-12(21)18(13(22)24-15(4,5)6)10-9(11(19)20)8-17(7)16-10/h8H,1-7H3,(H,19,20).
What are the key properties of 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-methylpyrazole-4-carboxylic acid?
3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 341.36 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 151804116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).