tert-butyl N-[1-[4-oxo-3-(1H-pyrazol-5-yl)pyrrolo[1,2-a][1,3,5]triazin-2-yl]ethyl]carbamate

C16H20N6O3 — CID 90200241

IUPACtert-butyl N-[1-[4-oxo-3-(1H-pyrazol-5-yl)pyrrolo[1,2-a][1,3,5]triazin-2-yl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1nc2cccn2c(=O)n1-c1ccn[nH]1
InChIInChI=1S/C16H20N6O3/c1-10(18-14(23)25-16(2,3)4)13-19-11-6-5-9-21(11)15(24)22(13)12-7-8-17-20-12/h5-10H,1-4H3,(H,17,20)(H,18,23)
InChIKeyPAPFPPTYSJDGAA-UHFFFAOYSA-N
MW344.38 g/mol
LogP1.79
Rot. Bonds3

About tert-butyl N-[1-[4-oxo-3-(1H-pyrazol-5-yl)pyrrolo[1,2-a][1,3,5]triazin-2-yl]ethyl]carbamate

tert-butyl N-[1-[4-oxo-3-(1H-pyrazol-5-yl)pyrrolo[1,2-a][1,3,5]triazin-2-yl]ethyl]carbamate (PubChem CID 90200241) has the molecular formula C16H20N6O3 and a molecular weight of 344.38 g/mol. Its IUPAC name is tert-butyl N-[1-[4-oxo-3-(1H-pyrazol-5-yl)pyrrolo[1,2-a][1,3,5]triazin-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-oxo-3-(1H-pyrazol-5-yl)pyrrolo[1,2-a][1,3,5]triazin-2-yl]ethyl]carbamate
PubChem CID90200241
Molecular FormulaC16H20N6O3
Molecular Weight344.38 g/mol
Exact Mass344.16
IUPAC Nametert-butyl N-[1-[4-oxo-3-(1H-pyrazol-5-yl)pyrrolo[1,2-a][1,3,5]triazin-2-yl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1nc2cccn2c(=O)n1-c1ccn[nH]1
InChIInChI=1S/C16H20N6O3/c1-10(18-14(23)25-16(2,3)4)13-19-11-6-5-9-21(11)15(24)22(13)12-7-8-17-20-12/h5-10H,1-4H3,(H,17,20)(H,18,23)
InChIKeyPAPFPPTYSJDGAA-UHFFFAOYSA-N
XLogP1.79
TPSA106.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[1-[3-(oxan-4-yl)-4-oxopyrrolo[1,2-a][1,3,5]triazin-2-yl]ethyl]carbamate
CID 90200554
1-[4-oxo-3-(1H-pyrazol-5-ylmethyl)pyrrolo[1,2-a][1,3,5]triazin-2-yl]ethylcarbamic acid
CID 70980727
tert-butyl N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamate
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tert-butyl N-[1-[5-chloro-3-(3-chloro-5-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate
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tert-butyl N-[(1S)-1-[3-(3,5-difluorophenyl)-8-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90235481
tert-butyl N-[1-(5,8-difluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-oxo-3-(1H-pyrazol-5-yl)pyrrolo[1,2-a][1,3,5]triazin-2-yl]ethyl]carbamate?
The IUPAC name of 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) is tert-butyl N-[1-[4-oxo-3-(1H-pyrazol-5-yl)pyrrolo[1,2-a][1,3,5]triazin-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-oxo-3-(1H-pyrazol-5-yl)pyrrolo[1,2-a][1,3,5]triazin-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-oxo-3-(1H-pyrazol-5-yl)pyrrolo[1,2-a][1,3,5]triazin-2-yl]ethyl]carbamate is CC(NC(=O)OC(C)(C)C)c1nc2cccn2c(=O)n1-c1ccn[nH]1.
What is the InChIKey of tert-butyl N-[1-[4-oxo-3-(1H-pyrazol-5-yl)pyrrolo[1,2-a][1,3,5]triazin-2-yl]ethyl]carbamate?
The InChIKey is PAPFPPTYSJDGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O3/c1-10(18-14(23)25-16(2,3)4)13-19-11-6-5-9-21(11)15(24)22(13)12-7-8-17-20-12/h5-10H,1-4H3,(H,17,20)(H,18,23).
What are the key properties of tert-butyl N-[1-[4-oxo-3-(1H-pyrazol-5-yl)pyrrolo[1,2-a][1,3,5]triazin-2-yl]ethyl]carbamate?
tert-butyl N-[1-[4-oxo-3-(1H-pyrazol-5-yl)pyrrolo[1,2-a][1,3,5]triazin-2-yl]ethyl]carbamate has a molecular weight of 344.38 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-oxo-3-(1H-pyrazol-5-yl)pyrrolo[1,2-a][1,3,5]triazin-2-yl]ethyl]carbamate is sourced from PubChem (CID 90200241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).