2-[1-(2-amino-2-oxoethyl)-3-pyridin-3-yl-4,5,6,7-tetrahydroindazol-4-yl]acetic acid

C16H18N4O3 — CID 82591315

IUPAC2-[1-(2-amino-2-oxoethyl)-3-pyridin-3-yl-4,5,6,7-tetrahydroindazol-4-yl]acetic acid
SMILESNC(=O)Cn1nc(-c2cccnc2)c2c1CCCC2CC(=O)O
InChIInChI=1S/C16H18N4O3/c17-13(21)9-20-12-5-1-3-10(7-14(22)23)15(12)16(19-20)11-4-2-6-18-8-11/h2,4,6,8,10H,1,3,5,7,9H2,(H2,17,21)(H,22,23)
InChIKeyGVJGRSCXKIHTBP-UHFFFAOYSA-N
MW314.34 g/mol
LogP1.33
Rot. Bonds5

About 2-[1-(2-amino-2-oxoethyl)-3-pyridin-3-yl-4,5,6,7-tetrahydroindazol-4-yl]acetic acid

2-[1-(2-amino-2-oxoethyl)-3-pyridin-3-yl-4,5,6,7-tetrahydroindazol-4-yl]acetic acid (PubChem CID 82591315) has the molecular formula C16H18N4O3 and a molecular weight of 314.34 g/mol. Its IUPAC name is 2-[1-(2-amino-2-oxoethyl)-3-pyridin-3-yl-4,5,6,7-tetrahydroindazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-amino-2-oxoethyl)-3-pyridin-3-yl-4,5,6,7-tetrahydroindazol-4-yl]acetic acid
PubChem CID82591315
Molecular FormulaC16H18N4O3
Molecular Weight314.34 g/mol
Exact Mass314.14
IUPAC Name2-[1-(2-amino-2-oxoethyl)-3-pyridin-3-yl-4,5,6,7-tetrahydroindazol-4-yl]acetic acid
SMILESNC(=O)Cn1nc(-c2cccnc2)c2c1CCCC2CC(=O)O
InChIInChI=1S/C16H18N4O3/c17-13(21)9-20-12-5-1-3-10(7-14(22)23)15(12)16(19-20)11-4-2-6-18-8-11/h2,4,6,8,10H,1,3,5,7,9H2,(H2,17,21)(H,22,23)
InChIKeyGVJGRSCXKIHTBP-UHFFFAOYSA-N
XLogP1.33
TPSA111.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-amino-2-oxoethyl)-3-pyridin-3-yl-4,5,6,7-tetrahydroindazol-4-yl]acetic acid?
The IUPAC name of 2-[1-(2-amino-2-oxoethyl)-3-pyridin-3-yl-4,5,6,7-tetrahydroindazol-4-yl]acetic acid (CID 82591315) is 2-[1-(2-amino-2-oxoethyl)-3-pyridin-3-yl-4,5,6,7-tetrahydroindazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(2-amino-2-oxoethyl)-3-pyridin-3-yl-4,5,6,7-tetrahydroindazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-(2-amino-2-oxoethyl)-3-pyridin-3-yl-4,5,6,7-tetrahydroindazol-4-yl]acetic acid is NC(=O)Cn1nc(-c2cccnc2)c2c1CCCC2CC(=O)O.
What is the InChIKey of 2-[1-(2-amino-2-oxoethyl)-3-pyridin-3-yl-4,5,6,7-tetrahydroindazol-4-yl]acetic acid?
The InChIKey is GVJGRSCXKIHTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c17-13(21)9-20-12-5-1-3-10(7-14(22)23)15(12)16(19-20)11-4-2-6-18-8-11/h2,4,6,8,10H,1,3,5,7,9H2,(H2,17,21)(H,22,23).
What are the key properties of 2-[1-(2-amino-2-oxoethyl)-3-pyridin-3-yl-4,5,6,7-tetrahydroindazol-4-yl]acetic acid?
2-[1-(2-amino-2-oxoethyl)-3-pyridin-3-yl-4,5,6,7-tetrahydroindazol-4-yl]acetic acid has a molecular weight of 314.34 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-amino-2-oxoethyl)-3-pyridin-3-yl-4,5,6,7-tetrahydroindazol-4-yl]acetic acid is sourced from PubChem (CID 82591315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).