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2-(4-bromophenyl)-2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carbonylamino)acetic acid

C16H16BrN3O3 — CID 120518139

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-(4-bromophenyl)-2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carbonylamino)acetic acid
SMILESO=C(NC(C(=O)O)c1ccc(Br)cc1)c1cnn2c1CCCC2
InChIInChI=1S/C16H16BrN3O3/c17-11-6-4-10(5-7-11)14(16(22)23)19-15(21)12-9-18-20-8-2-1-3-13(12)20/h4-7,9,14H,1-3,8H2,(H,19,21)(H,22,23)
InChIKeyCOQLBSZKGQAUMX-UHFFFAOYSA-N
MW378.23 g/mol
LogP2.54
Rot. Bonds4

About 2-(4-bromophenyl)-2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carbonylamino)acetic acid

2-(4-bromophenyl)-2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carbonylamino)acetic acid (PubChem CID 120518139) has the molecular formula C16H16BrN3O3 and a molecular weight of 378.23 g/mol. Its IUPAC name is 2-(4-bromophenyl)-2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carbonylamino)acetic acid.

Molecular Properties

Compound Name2-(4-bromophenyl)-2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carbonylamino)acetic acid
PubChem CID120518139
Molecular FormulaC16H16BrN3O3
Molecular Weight378.23 g/mol
Exact Mass377.04
IUPAC Name2-(4-bromophenyl)-2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carbonylamino)acetic acid
SMILESO=C(NC(C(=O)O)c1ccc(Br)cc1)c1cnn2c1CCCC2
InChIInChI=1S/C16H16BrN3O3/c17-11-6-4-10(5-7-11)14(16(22)23)19-15(21)12-9-18-20-8-2-1-3-13(12)20/h4-7,9,14H,1-3,8H2,(H,19,21)(H,22,23)
InChIKeyCOQLBSZKGQAUMX-UHFFFAOYSA-N
XLogP2.54
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.23
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carbonylamino)acetic acid?
The IUPAC name of 2-(4-bromophenyl)-2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carbonylamino)acetic acid (CID 120518139) is 2-(4-bromophenyl)-2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carbonylamino)acetic acid.
What is the SMILES notation for 2-(4-bromophenyl)-2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carbonylamino)acetic acid?
The canonical SMILES for 2-(4-bromophenyl)-2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carbonylamino)acetic acid is O=C(NC(C(=O)O)c1ccc(Br)cc1)c1cnn2c1CCCC2.
What is the InChIKey of 2-(4-bromophenyl)-2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carbonylamino)acetic acid?
The InChIKey is COQLBSZKGQAUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O3/c17-11-6-4-10(5-7-11)14(16(22)23)19-15(21)12-9-18-20-8-2-1-3-13(12)20/h4-7,9,14H,1-3,8H2,(H,19,21)(H,22,23).
What are the key properties of 2-(4-bromophenyl)-2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carbonylamino)acetic acid?
2-(4-bromophenyl)-2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carbonylamino)acetic acid has a molecular weight of 378.23 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carbonylamino)acetic acid is sourced from PubChem (CID 120518139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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