3-[4-(2-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-3-tert-butylpyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylic acid

C18H21N9O2 — CID 135147553

IUPAC3-[4-(2-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-3-tert-butylpyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylic acid
SMILESCC(C)(C)c1nn(C2(CC#N)CN(C(=O)O)C2)cc1-c1nccc2nc(N)nn12
InChIInChI=1S/C18H21N9O2/c1-17(2,3)13-11(14-21-7-4-12-22-15(20)24-27(12)14)8-26(23-13)18(5-6-19)9-25(10-18)16(28)29/h4,7-8H,5,9-10H2,1-3H3,(H2,20,24)(H,28,29)
InChIKeyDHRYWIYTYVHQFJ-UHFFFAOYSA-N
MW395.43 g/mol
LogP1.47
Rot. Bonds3

About 3-[4-(2-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-3-tert-butylpyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylic acid

3-[4-(2-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-3-tert-butylpyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylic acid (PubChem CID 135147553) has the molecular formula C18H21N9O2 and a molecular weight of 395.43 g/mol. Its IUPAC name is 3-[4-(2-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-3-tert-butylpyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-(2-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-3-tert-butylpyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylic acid
PubChem CID135147553
Molecular FormulaC18H21N9O2
Molecular Weight395.43 g/mol
Exact Mass395.18
IUPAC Name3-[4-(2-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-3-tert-butylpyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylic acid
SMILESCC(C)(C)c1nn(C2(CC#N)CN(C(=O)O)C2)cc1-c1nccc2nc(N)nn12
InChIInChI=1S/C18H21N9O2/c1-17(2,3)13-11(14-21-7-4-12-22-15(20)24-27(12)14)8-26(23-13)18(5-6-19)9-25(10-18)16(28)29/h4,7-8H,5,9-10H2,1-3H3,(H2,20,24)(H,28,29)
InChIKeyDHRYWIYTYVHQFJ-UHFFFAOYSA-N
XLogP1.47
TPSA151.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-3-tert-butylpyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylic acid?
The IUPAC name of 3-[4-(2-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-3-tert-butylpyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylic acid (CID 135147553) is 3-[4-(2-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-3-tert-butylpyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylic acid.
What is the SMILES notation for 3-[4-(2-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-3-tert-butylpyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylic acid?
The canonical SMILES for 3-[4-(2-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-3-tert-butylpyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylic acid is CC(C)(C)c1nn(C2(CC#N)CN(C(=O)O)C2)cc1-c1nccc2nc(N)nn12.
What is the InChIKey of 3-[4-(2-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-3-tert-butylpyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylic acid?
The InChIKey is DHRYWIYTYVHQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N9O2/c1-17(2,3)13-11(14-21-7-4-12-22-15(20)24-27(12)14)8-26(23-13)18(5-6-19)9-25(10-18)16(28)29/h4,7-8H,5,9-10H2,1-3H3,(H2,20,24)(H,28,29).
What are the key properties of 3-[4-(2-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-3-tert-butylpyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylic acid?
3-[4-(2-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-3-tert-butylpyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylic acid has a molecular weight of 395.43 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-3-tert-butylpyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylic acid is sourced from PubChem (CID 135147553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).