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

C13H14N6O3 — CID 90200417

IUPAC1-[3-(5-methyl-1H-pyrazol-3-yl)-4-oxopyrrolo[1,2-a][1,3,5]triazin-2-yl]ethylcarbamic acid
SMILESCc1cc(-n2c(C(C)NC(=O)O)nc3cccn3c2=O)n[nH]1
InChIInChI=1S/C13H14N6O3/c1-7-6-10(17-16-7)19-11(8(2)14-12(20)21)15-9-4-3-5-18(9)13(19)22/h3-6,8,14H,1-2H3,(H,16,17)(H,20,21)
InChIKeyQDDIHOIDVGCRSB-UHFFFAOYSA-N
MW302.29 g/mol
LogP0.85
Rot. Bonds3

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

1-[3-(5-methyl-1H-pyrazol-3-yl)-4-oxopyrrolo[1,2-a][1,3,5]triazin-2-yl]ethylcarbamic acid (PubChem CID 90200417) has the molecular formula C13H14N6O3 and a molecular weight of 302.29 g/mol. Its IUPAC name is 1-[3-(5-methyl-1H-pyrazol-3-yl)-4-oxopyrrolo[1,2-a][1,3,5]triazin-2-yl]ethylcarbamic acid.

Molecular Properties

Compound Name1-[3-(5-methyl-1H-pyrazol-3-yl)-4-oxopyrrolo[1,2-a][1,3,5]triazin-2-yl]ethylcarbamic acid
PubChem CID90200417
Molecular FormulaC13H14N6O3
Molecular Weight302.29 g/mol
Exact Mass302.11
IUPAC Name1-[3-(5-methyl-1H-pyrazol-3-yl)-4-oxopyrrolo[1,2-a][1,3,5]triazin-2-yl]ethylcarbamic acid
SMILESCc1cc(-n2c(C(C)NC(=O)O)nc3cccn3c2=O)n[nH]1
InChIInChI=1S/C13H14N6O3/c1-7-6-10(17-16-7)19-11(8(2)14-12(20)21)15-9-4-3-5-18(9)13(19)22/h3-6,8,14H,1-2H3,(H,16,17)(H,20,21)
InChIKeyQDDIHOIDVGCRSB-UHFFFAOYSA-N
XLogP0.85
TPSA117.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-methyl-1H-pyrazol-3-yl)-4-oxopyrrolo[1,2-a][1,3,5]triazin-2-yl]ethylcarbamic acid?
The IUPAC name of 1-[3-(5-methyl-1H-pyrazol-3-yl)-4-oxopyrrolo[1,2-a][1,3,5]triazin-2-yl]ethylcarbamic acid (CID 90200417) is 1-[3-(5-methyl-1H-pyrazol-3-yl)-4-oxopyrrolo[1,2-a][1,3,5]triazin-2-yl]ethylcarbamic acid.
What is the SMILES notation for 1-[3-(5-methyl-1H-pyrazol-3-yl)-4-oxopyrrolo[1,2-a][1,3,5]triazin-2-yl]ethylcarbamic acid?
The canonical SMILES for 1-[3-(5-methyl-1H-pyrazol-3-yl)-4-oxopyrrolo[1,2-a][1,3,5]triazin-2-yl]ethylcarbamic acid is Cc1cc(-n2c(C(C)NC(=O)O)nc3cccn3c2=O)n[nH]1.
What is the InChIKey of 1-[3-(5-methyl-1H-pyrazol-3-yl)-4-oxopyrrolo[1,2-a][1,3,5]triazin-2-yl]ethylcarbamic acid?
The InChIKey is QDDIHOIDVGCRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6O3/c1-7-6-10(17-16-7)19-11(8(2)14-12(20)21)15-9-4-3-5-18(9)13(19)22/h3-6,8,14H,1-2H3,(H,16,17)(H,20,21).
What are the key properties of 1-[3-(5-methyl-1H-pyrazol-3-yl)-4-oxopyrrolo[1,2-a][1,3,5]triazin-2-yl]ethylcarbamic acid?
1-[3-(5-methyl-1H-pyrazol-3-yl)-4-oxopyrrolo[1,2-a][1,3,5]triazin-2-yl]ethylcarbamic acid has a molecular weight of 302.29 g/mol, XLogP of 0.85, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-methyl-1H-pyrazol-3-yl)-4-oxopyrrolo[1,2-a][1,3,5]triazin-2-yl]ethylcarbamic acid is sourced from PubChem (CID 90200417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).