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

C16H16BrN3O3 — CID 120518139

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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Related Compounds

1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carbonylamino)cyclohexane-1-carboxylic acid
CID 120512689
2-[(2,4-dibromobenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 107938256
4-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carbonylamino)ethyl]benzoic acid
CID 120512943
N-[(2R,4S)-4-hydroxy-4-thiophen-2-ylbutan-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide
CID 124574775
N-[(1R,2S)-1-(2,6-difluorophenyl)-1-hydroxybutan-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide
CID 124883388
1-amino-3-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carbonylamino)urea
CID 155182788
2-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carbonylamino)phenoxy]acetic acid
CID 120537229
2-methyl-2-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carbonylamino)phenyl]propanoic acid
CID 120528669
N-(5-propan-2-yl-3-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide
CID 136567129
2-[(2,4-dibromobenzoyl)amino]-2-phenylacetic acid
CID 107938463
2-[(4-bromobenzoyl)amino]-2-phenylacetic acid
CID 16776362
N-[4-(4-amino-4-oxobutan-2-yl)phenyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxamide
CID 136567344

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).