cis-(1R,2S)-2-[2-(7-methyl-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid

C13H15N5O4 — CID 164513336

IUPACcis-(1R,2S)-2-[2-(7-methyl-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCn1ccn2c(CCNC(=O)[C@H]3C[C@H]3C(=O)O)nnc2c1=O
InChIInChI=1S/C13H15N5O4/c1-17-4-5-18-9(15-16-10(18)12(17)20)2-3-14-11(19)7-6-8(7)13(21)22/h4-5,7-8H,2-3,6H2,1H3,(H,14,19)(H,21,22)/t7-,8+/m0/s1
InChIKeyZHMWBBORZYXPPK-JGVFFNPUSA-N
MW305.29 g/mol
LogP-1.19
Rot. Bonds5

About cis-(1R,2S)-2-[2-(7-methyl-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid

cis-(1R,2S)-2-[2-(7-methyl-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 164513336) has the molecular formula C13H15N5O4 and a molecular weight of 305.29 g/mol. Its IUPAC name is cis-(1R,2S)-2-[2-(7-methyl-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[2-(7-methyl-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID164513336
Molecular FormulaC13H15N5O4
Molecular Weight305.29 g/mol
Exact Mass305.11
IUPAC Namecis-(1R,2S)-2-[2-(7-methyl-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCn1ccn2c(CCNC(=O)[C@H]3C[C@H]3C(=O)O)nnc2c1=O
InChIInChI=1S/C13H15N5O4/c1-17-4-5-18-9(15-16-10(18)12(17)20)2-3-14-11(19)7-6-8(7)13(21)22/h4-5,7-8H,2-3,6H2,1H3,(H,14,19)(H,21,22)/t7-,8+/m0/s1
InChIKeyZHMWBBORZYXPPK-JGVFFNPUSA-N
XLogP-1.19
TPSA118.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 5-1.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[2-(7-methyl-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[2-(7-methyl-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid (CID 164513336) is cis-(1R,2S)-2-[2-(7-methyl-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[2-(7-methyl-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[2-(7-methyl-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid is Cn1ccn2c(CCNC(=O)[C@H]3C[C@H]3C(=O)O)nnc2c1=O.
What is the InChIKey of cis-(1R,2S)-2-[2-(7-methyl-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is ZHMWBBORZYXPPK-JGVFFNPUSA-N. The full InChI is InChI=1S/C13H15N5O4/c1-17-4-5-18-9(15-16-10(18)12(17)20)2-3-14-11(19)7-6-8(7)13(21)22/h4-5,7-8H,2-3,6H2,1H3,(H,14,19)(H,21,22)/t7-,8+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[2-(7-methyl-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
cis-(1R,2S)-2-[2-(7-methyl-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 305.29 g/mol, XLogP of -1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[2-(7-methyl-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 164513336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).