3-(cyanomethyl)-3-[3-(cyclopropylamino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]azetidine-1-carboxylic acid

C15H16N6O3 — CID 136639143

IUPAC3-(cyanomethyl)-3-[3-(cyclopropylamino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]azetidine-1-carboxylic acid
SMILESN#CCC1(n2nc(NC3CC3)c3c(=O)[nH]ccc32)CN(C(=O)O)C1
InChIInChI=1S/C15H16N6O3/c16-5-4-15(7-20(8-15)14(23)24)21-10-3-6-17-13(22)11(10)12(19-21)18-9-1-2-9/h3,6,9H,1-2,4,7-8H2,(H,17,22)(H,18,19)(H,23,24)
InChIKeyYMEFVPXBHLYJNN-UHFFFAOYSA-N
MW328.33 g/mol
LogP0.90
Rot. Bonds4

About 3-(cyanomethyl)-3-[3-(cyclopropylamino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]azetidine-1-carboxylic acid

3-(cyanomethyl)-3-[3-(cyclopropylamino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]azetidine-1-carboxylic acid (PubChem CID 136639143) has the molecular formula C15H16N6O3 and a molecular weight of 328.33 g/mol. Its IUPAC name is 3-(cyanomethyl)-3-[3-(cyclopropylamino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-(cyanomethyl)-3-[3-(cyclopropylamino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]azetidine-1-carboxylic acid
PubChem CID136639143
Molecular FormulaC15H16N6O3
Molecular Weight328.33 g/mol
Exact Mass328.13
IUPAC Name3-(cyanomethyl)-3-[3-(cyclopropylamino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]azetidine-1-carboxylic acid
SMILESN#CCC1(n2nc(NC3CC3)c3c(=O)[nH]ccc32)CN(C(=O)O)C1
InChIInChI=1S/C15H16N6O3/c16-5-4-15(7-20(8-15)14(23)24)21-10-3-6-17-13(22)11(10)12(19-21)18-9-1-2-9/h3,6,9H,1-2,4,7-8H2,(H,17,22)(H,18,19)(H,23,24)
InChIKeyYMEFVPXBHLYJNN-UHFFFAOYSA-N
XLogP0.90
TPSA127.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(cyanomethyl)-3-[3-(cyclopropylamino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]azetidine-1-carboxylic acid?
The IUPAC name of 3-(cyanomethyl)-3-[3-(cyclopropylamino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]azetidine-1-carboxylic acid (CID 136639143) is 3-(cyanomethyl)-3-[3-(cyclopropylamino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]azetidine-1-carboxylic acid.
What is the SMILES notation for 3-(cyanomethyl)-3-[3-(cyclopropylamino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]azetidine-1-carboxylic acid?
The canonical SMILES for 3-(cyanomethyl)-3-[3-(cyclopropylamino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]azetidine-1-carboxylic acid is N#CCC1(n2nc(NC3CC3)c3c(=O)[nH]ccc32)CN(C(=O)O)C1.
What is the InChIKey of 3-(cyanomethyl)-3-[3-(cyclopropylamino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]azetidine-1-carboxylic acid?
The InChIKey is YMEFVPXBHLYJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O3/c16-5-4-15(7-20(8-15)14(23)24)21-10-3-6-17-13(22)11(10)12(19-21)18-9-1-2-9/h3,6,9H,1-2,4,7-8H2,(H,17,22)(H,18,19)(H,23,24).
What are the key properties of 3-(cyanomethyl)-3-[3-(cyclopropylamino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]azetidine-1-carboxylic acid?
3-(cyanomethyl)-3-[3-(cyclopropylamino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]azetidine-1-carboxylic acid has a molecular weight of 328.33 g/mol, XLogP of 0.90, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyanomethyl)-3-[3-(cyclopropylamino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]azetidine-1-carboxylic acid is sourced from PubChem (CID 136639143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).