2-[2-(1-methylpyrazol-4-yl)ethylamino]-1,3-benzoxazole-6-carboxylic acid

C14H14N4O3 — CID 116691561

IUPAC2-[2-(1-methylpyrazol-4-yl)ethylamino]-1,3-benzoxazole-6-carboxylic acid
SMILESCn1cc(CCNc2nc3ccc(C(=O)O)cc3o2)cn1
InChIInChI=1S/C14H14N4O3/c1-18-8-9(7-16-18)4-5-15-14-17-11-3-2-10(13(19)20)6-12(11)21-14/h2-3,6-8H,4-5H2,1H3,(H,15,17)(H,19,20)
InChIKeyXUBHXFJKONDTRE-UHFFFAOYSA-N
MW286.29 g/mol
LogP1.91
Rot. Bonds5

About 2-[2-(1-methylpyrazol-4-yl)ethylamino]-1,3-benzoxazole-6-carboxylic acid

2-[2-(1-methylpyrazol-4-yl)ethylamino]-1,3-benzoxazole-6-carboxylic acid (PubChem CID 116691561) has the molecular formula C14H14N4O3 and a molecular weight of 286.29 g/mol. Its IUPAC name is 2-[2-(1-methylpyrazol-4-yl)ethylamino]-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[2-(1-methylpyrazol-4-yl)ethylamino]-1,3-benzoxazole-6-carboxylic acid
PubChem CID116691561
Molecular FormulaC14H14N4O3
Molecular Weight286.29 g/mol
Exact Mass286.11
IUPAC Name2-[2-(1-methylpyrazol-4-yl)ethylamino]-1,3-benzoxazole-6-carboxylic acid
SMILESCn1cc(CCNc2nc3ccc(C(=O)O)cc3o2)cn1
InChIInChI=1S/C14H14N4O3/c1-18-8-9(7-16-18)4-5-15-14-17-11-3-2-10(13(19)20)6-12(11)21-14/h2-3,6-8H,4-5H2,1H3,(H,15,17)(H,19,20)
InChIKeyXUBHXFJKONDTRE-UHFFFAOYSA-N
XLogP1.91
TPSA93.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(2-methylpyrazol-3-yl)ethylamino]-1,3-benzoxazole-6-carboxylic acid
CID 103007459
2-(2-thiomorpholin-4-ylethylamino)-1,3-benzoxazole-6-carboxylic acid
CID 106325846
2-(2-piperazin-1-ylethylamino)-1,3-benzoxazole-6-carboxylic acid
CID 116690841
2-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazole-2,5-diamine
CID 80681465
2-[2-(methanesulfonamido)ethylamino]-1,3-benzoxazole-6-carboxylic acid
CID 116690722
2-(but-3-enylamino)-1,3-benzoxazole-6-carboxylic acid
CID 116691651
2-(3-methylsulfanylbutylamino)-1,3-benzoxazole-6-carboxylic acid
CID 116691680
2-[(5-ethylthiophen-2-yl)methylamino]-1,3-benzoxazole-6-carboxylic acid
CID 106003988
2-[3-[methyl(propan-2-yl)amino]propylamino]-1,3-benzoxazole-6-carboxylic acid
CID 106034983
2-(pyridin-3-ylmethylamino)-1,3-benzoxazole-6-carboxylic acid
CID 116690619
2-[(4-methylpiperazin-1-yl)methyl]-1,3-benzoxazole-6-carboxylic acid
CID 83949597
1-[(1-methylpyrazol-4-yl)methyl]indole-6-carboxylic acid
CID 63747713

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-methylpyrazol-4-yl)ethylamino]-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-[2-(1-methylpyrazol-4-yl)ethylamino]-1,3-benzoxazole-6-carboxylic acid (CID 116691561) is 2-[2-(1-methylpyrazol-4-yl)ethylamino]-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-[2-(1-methylpyrazol-4-yl)ethylamino]-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-[2-(1-methylpyrazol-4-yl)ethylamino]-1,3-benzoxazole-6-carboxylic acid is Cn1cc(CCNc2nc3ccc(C(=O)O)cc3o2)cn1.
What is the InChIKey of 2-[2-(1-methylpyrazol-4-yl)ethylamino]-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is XUBHXFJKONDTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3/c1-18-8-9(7-16-18)4-5-15-14-17-11-3-2-10(13(19)20)6-12(11)21-14/h2-3,6-8H,4-5H2,1H3,(H,15,17)(H,19,20).
What are the key properties of 2-[2-(1-methylpyrazol-4-yl)ethylamino]-1,3-benzoxazole-6-carboxylic acid?
2-[2-(1-methylpyrazol-4-yl)ethylamino]-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 286.29 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-methylpyrazol-4-yl)ethylamino]-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 116691561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).