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

C13H14N6O3 — CID 70980727

IUPAC1-[4-oxo-3-(1H-pyrazol-5-ylmethyl)pyrrolo[1,2-a][1,3,5]triazin-2-yl]ethylcarbamic acid
SMILESCC(NC(=O)O)c1nc2cccn2c(=O)n1Cc1ccn[nH]1
InChIInChI=1S/C13H14N6O3/c1-8(15-12(20)21)11-16-10-3-2-6-18(10)13(22)19(11)7-9-4-5-14-17-9/h2-6,8,15H,7H2,1H3,(H,14,17)(H,20,21)
InChIKeyZDGIRFURXLDZCI-UHFFFAOYSA-N
MW302.29 g/mol
LogP0.60
Rot. Bonds4

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

1-[4-oxo-3-(1H-pyrazol-5-ylmethyl)pyrrolo[1,2-a][1,3,5]triazin-2-yl]ethylcarbamic acid (PubChem CID 70980727) has the molecular formula C13H14N6O3 and a molecular weight of 302.29 g/mol. Its IUPAC name is 1-[4-oxo-3-(1H-pyrazol-5-ylmethyl)pyrrolo[1,2-a][1,3,5]triazin-2-yl]ethylcarbamic acid.

Molecular Properties

Compound Name1-[4-oxo-3-(1H-pyrazol-5-ylmethyl)pyrrolo[1,2-a][1,3,5]triazin-2-yl]ethylcarbamic acid
PubChem CID70980727
Molecular FormulaC13H14N6O3
Molecular Weight302.29 g/mol
Exact Mass302.11
IUPAC Name1-[4-oxo-3-(1H-pyrazol-5-ylmethyl)pyrrolo[1,2-a][1,3,5]triazin-2-yl]ethylcarbamic acid
SMILESCC(NC(=O)O)c1nc2cccn2c(=O)n1Cc1ccn[nH]1
InChIInChI=1S/C13H14N6O3/c1-8(15-12(20)21)11-16-10-3-2-6-18(10)13(22)19(11)7-9-4-5-14-17-9/h2-6,8,15H,7H2,1H3,(H,14,17)(H,20,21)
InChIKeyZDGIRFURXLDZCI-UHFFFAOYSA-N
XLogP0.60
TPSA117.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[1-[4-oxo-3-(1H-pyrazol-5-yl)pyrrolo[1,2-a][1,3,5]triazin-2-yl]ethyl]carbamate
CID 90200241
1-[5,8-difluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylcarbamic acid
CID 118576203
1-[8-chloro-5-(difluoromethyl)-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylcarbamic acid
CID 118576122
N-propan-2-yl-2-(1H-pyrazol-5-ylmethylamino)acetamide
CID 43662596
tert-butyl N-[1-[3-(oxan-4-yl)-4-oxopyrrolo[1,2-a][1,3,5]triazin-2-yl]ethyl]carbamate
CID 90200554
2-(1-aminoethyl)-3-(cyclobutadienyl)pyrrolo[1,2-a][1,3,5]triazin-4-one
CID 90200464
1-[5-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]propylcarbamic acid
CID 118576305
2,2-diphenyl-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide
CID 7692945
2-(1-anilinoethyl)pyrido[1,2-a]pyrimidin-4-one
CID 175817453
N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]naphthalene-1-carboxamide
CID 47013032
(2S)-3-methyl-2-[(2-phenylacetyl)amino]-N-(1H-pyrazol-5-ylmethyl)butanamide
CID 94032780
4-[4-[methyl(1H-pyrazol-5-ylmethyl)amino]piperidin-1-yl]-N-[(1S)-1-phenylethyl]benzamide
CID 125169678

Frequently Asked Questions

What is the IUPAC name of 1-[4-oxo-3-(1H-pyrazol-5-ylmethyl)pyrrolo[1,2-a][1,3,5]triazin-2-yl]ethylcarbamic acid?
The IUPAC name of 1-[4-oxo-3-(1H-pyrazol-5-ylmethyl)pyrrolo[1,2-a][1,3,5]triazin-2-yl]ethylcarbamic acid (CID 70980727) is 1-[4-oxo-3-(1H-pyrazol-5-ylmethyl)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-ylmethyl)pyrrolo[1,2-a][1,3,5]triazin-2-yl]ethylcarbamic acid?
The canonical SMILES for 1-[4-oxo-3-(1H-pyrazol-5-ylmethyl)pyrrolo[1,2-a][1,3,5]triazin-2-yl]ethylcarbamic acid is CC(NC(=O)O)c1nc2cccn2c(=O)n1Cc1ccn[nH]1.
What is the InChIKey of 1-[4-oxo-3-(1H-pyrazol-5-ylmethyl)pyrrolo[1,2-a][1,3,5]triazin-2-yl]ethylcarbamic acid?
The InChIKey is ZDGIRFURXLDZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6O3/c1-8(15-12(20)21)11-16-10-3-2-6-18(10)13(22)19(11)7-9-4-5-14-17-9/h2-6,8,15H,7H2,1H3,(H,14,17)(H,20,21).
What are the key properties of 1-[4-oxo-3-(1H-pyrazol-5-ylmethyl)pyrrolo[1,2-a][1,3,5]triazin-2-yl]ethylcarbamic acid?
1-[4-oxo-3-(1H-pyrazol-5-ylmethyl)pyrrolo[1,2-a][1,3,5]triazin-2-yl]ethylcarbamic acid has a molecular weight of 302.29 g/mol, XLogP of 0.60, 4 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-ylmethyl)pyrrolo[1,2-a][1,3,5]triazin-2-yl]ethylcarbamic acid is sourced from PubChem (CID 70980727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).