1-[4-oxo-3-(1H-pyrazol-5-yl)pyrrolo[1,2-a][1,3,5]triazin-2-yl]ethylcarbamic acid

C12H12N6O3 — CID 70979686

IUPAC1-[4-oxo-3-(1H-pyrazol-5-yl)pyrrolo[1,2-a][1,3,5]triazin-2-yl]ethylcarbamic acid
SMILESCC(NC(=O)O)c1nc2cccn2c(=O)n1-c1ccn[nH]1
InChIInChI=1S/C12H12N6O3/c1-7(14-11(19)20)10-15-8-3-2-6-17(8)12(21)18(10)9-4-5-13-16-9/h2-7,14H,1H3,(H,13,16)(H,19,20)
InChIKeyWUBFXZRNPQPJCK-UHFFFAOYSA-N
MW288.27 g/mol
LogP0.54
Rot. Bonds3

About 1-[4-oxo-3-(1H-pyrazol-5-yl)pyrrolo[1,2-a][1,3,5]triazin-2-yl]ethylcarbamic acid

1-[4-oxo-3-(1H-pyrazol-5-yl)pyrrolo[1,2-a][1,3,5]triazin-2-yl]ethylcarbamic acid (PubChem CID 70979686) has the molecular formula C12H12N6O3 and a molecular weight of 288.27 g/mol. Its IUPAC name is 1-[4-oxo-3-(1H-pyrazol-5-yl)pyrrolo[1,2-a][1,3,5]triazin-2-yl]ethylcarbamic acid.

Molecular Properties

Compound Name1-[4-oxo-3-(1H-pyrazol-5-yl)pyrrolo[1,2-a][1,3,5]triazin-2-yl]ethylcarbamic acid
PubChem CID70979686
Molecular FormulaC12H12N6O3
Molecular Weight288.27 g/mol
Exact Mass288.10
IUPAC Name1-[4-oxo-3-(1H-pyrazol-5-yl)pyrrolo[1,2-a][1,3,5]triazin-2-yl]ethylcarbamic acid
SMILESCC(NC(=O)O)c1nc2cccn2c(=O)n1-c1ccn[nH]1
InChIInChI=1S/C12H12N6O3/c1-7(14-11(19)20)10-15-8-3-2-6-17(8)12(21)18(10)9-4-5-13-16-9/h2-7,14H,1H3,(H,13,16)(H,19,20)
InChIKeyWUBFXZRNPQPJCK-UHFFFAOYSA-N
XLogP0.54
TPSA117.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-oxo-3-(1H-pyrazol-5-yl)pyrrolo[1,2-a][1,3,5]triazin-2-yl]ethylcarbamic acid?
The IUPAC name of 1-[4-oxo-3-(1H-pyrazol-5-yl)pyrrolo[1,2-a][1,3,5]triazin-2-yl]ethylcarbamic acid (CID 70979686) is 1-[4-oxo-3-(1H-pyrazol-5-yl)pyrrolo[1,2-a][1,3,5]triazin-2-yl]ethylcarbamic acid.
What is the SMILES notation for 1-[4-oxo-3-(1H-pyrazol-5-yl)pyrrolo[1,2-a][1,3,5]triazin-2-yl]ethylcarbamic acid?
The canonical SMILES for 1-[4-oxo-3-(1H-pyrazol-5-yl)pyrrolo[1,2-a][1,3,5]triazin-2-yl]ethylcarbamic acid is CC(NC(=O)O)c1nc2cccn2c(=O)n1-c1ccn[nH]1.
What is the InChIKey of 1-[4-oxo-3-(1H-pyrazol-5-yl)pyrrolo[1,2-a][1,3,5]triazin-2-yl]ethylcarbamic acid?
The InChIKey is WUBFXZRNPQPJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O3/c1-7(14-11(19)20)10-15-8-3-2-6-17(8)12(21)18(10)9-4-5-13-16-9/h2-7,14H,1H3,(H,13,16)(H,19,20).
What are the key properties of 1-[4-oxo-3-(1H-pyrazol-5-yl)pyrrolo[1,2-a][1,3,5]triazin-2-yl]ethylcarbamic acid?
1-[4-oxo-3-(1H-pyrazol-5-yl)pyrrolo[1,2-a][1,3,5]triazin-2-yl]ethylcarbamic acid has a molecular weight of 288.27 g/mol, XLogP of 0.54, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-oxo-3-(1H-pyrazol-5-yl)pyrrolo[1,2-a][1,3,5]triazin-2-yl]ethylcarbamic acid is sourced from PubChem (CID 70979686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).