5-(tert-butylcarbamoylamino)-1H-pyrazole-4-carboxylic acid

C9H14N4O3 — CID 59768519

IUPAC5-(tert-butylcarbamoylamino)-1H-pyrazole-4-carboxylic acid
SMILESCC(C)(C)NC(=O)Nc1[nH]ncc1C(=O)O
InChIInChI=1S/C9H14N4O3/c1-9(2,3)12-8(16)11-6-5(7(14)15)4-10-13-6/h4H,1-3H3,(H,14,15)(H3,10,11,12,13,16)
InChIKeyUBDUTJJZOIJIQL-UHFFFAOYSA-N
MW226.24 g/mol
LogP1.03
Rot. Bonds2

About 5-(tert-butylcarbamoylamino)-1H-pyrazole-4-carboxylic acid

5-(tert-butylcarbamoylamino)-1H-pyrazole-4-carboxylic acid (PubChem CID 59768519) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is 5-(tert-butylcarbamoylamino)-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(tert-butylcarbamoylamino)-1H-pyrazole-4-carboxylic acid
PubChem CID59768519
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Name5-(tert-butylcarbamoylamino)-1H-pyrazole-4-carboxylic acid
SMILESCC(C)(C)NC(=O)Nc1[nH]ncc1C(=O)O
InChIInChI=1S/C9H14N4O3/c1-9(2,3)12-8(16)11-6-5(7(14)15)4-10-13-6/h4H,1-3H3,(H,14,15)(H3,10,11,12,13,16)
InChIKeyUBDUTJJZOIJIQL-UHFFFAOYSA-N
XLogP1.03
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 51.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(tert-butylcarbamoylamino)-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 5-(tert-butylcarbamoylamino)-1H-pyrazole-4-carboxylic acid (CID 59768519) is 5-(tert-butylcarbamoylamino)-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(tert-butylcarbamoylamino)-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 5-(tert-butylcarbamoylamino)-1H-pyrazole-4-carboxylic acid is CC(C)(C)NC(=O)Nc1[nH]ncc1C(=O)O.
What is the InChIKey of 5-(tert-butylcarbamoylamino)-1H-pyrazole-4-carboxylic acid?
The InChIKey is UBDUTJJZOIJIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3/c1-9(2,3)12-8(16)11-6-5(7(14)15)4-10-13-6/h4H,1-3H3,(H,14,15)(H3,10,11,12,13,16).
What are the key properties of 5-(tert-butylcarbamoylamino)-1H-pyrazole-4-carboxylic acid?
5-(tert-butylcarbamoylamino)-1H-pyrazole-4-carboxylic acid has a molecular weight of 226.24 g/mol, XLogP of 1.03, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(tert-butylcarbamoylamino)-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 59768519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).