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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Related Compounds

tert-butyl N-(cyanomethyl)-N-(1,4-dimethylpyrazol-3-yl)carbamate
CID 164520877
1,3-dimethylpyrazole-4-carboxylic acid;ethane
CID 142969611
tert-butyl N-[2-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]ethyl]-N-methylcarbamate
CID 103780582
1-[2-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4-oxopyridine-3-carboxylic acid
CID 87725826
3-formyl-1-methylpyrazole-4-carboxylic acid
CID 57445628
N-tert-butyl-1,3-dimethylpyrazole-4-carboxamide
CID 42352825
tert-butyl N-(3,6-dichloro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 146285398
tert-butyl N-[5-bromo-7-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 171090811
tert-butyl N-[2-[[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]carbamoylamino]ethyl]-N-methylcarbamate
CID 95573082
tert-butyl 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-cyanoimidazole-1-carboxylate
CID 22343189
tert-butyl N-(7-methylisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 58972974
(2S)-3-(1-methylimidazol-4-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 23660010

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).