2-[3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)pyrazol-1-yl]pentanoic acid

C16H20N4O4 — CID 138032490

IUPAC2-[3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)pyrazol-1-yl]pentanoic acid
SMILESCCCC(C(=O)O)n1ccc(NC(=O)c2noc3c2CCCC3)n1
InChIInChI=1S/C16H20N4O4/c1-2-5-11(16(22)23)20-9-8-13(18-20)17-15(21)14-10-6-3-4-7-12(10)24-19-14/h8-9,11H,2-7H2,1H3,(H,22,23)(H,17,18,21)
InChIKeyUIFPXNHYHWXDKJ-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.43
Rot. Bonds6

About 2-[3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)pyrazol-1-yl]pentanoic acid

2-[3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)pyrazol-1-yl]pentanoic acid (PubChem CID 138032490) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is 2-[3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)pyrazol-1-yl]pentanoic acid.

Molecular Properties

Compound Name2-[3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)pyrazol-1-yl]pentanoic acid
PubChem CID138032490
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Name2-[3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)pyrazol-1-yl]pentanoic acid
SMILESCCCC(C(=O)O)n1ccc(NC(=O)c2noc3c2CCCC3)n1
InChIInChI=1S/C16H20N4O4/c1-2-5-11(16(22)23)20-9-8-13(18-20)17-15(21)14-10-6-3-4-7-12(10)24-19-14/h8-9,11H,2-7H2,1H3,(H,22,23)(H,17,18,21)
InChIKeyUIFPXNHYHWXDKJ-UHFFFAOYSA-N
XLogP2.43
TPSA110.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-methyl-1,2-oxazol-3-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
CID 3241508
2-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-6-carbonylamino)pyrazol-1-yl]pentanoic acid
CID 138032485
N-propyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
CID 17254362
N-(2-ethylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
CID 4053928
N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 17254493
N-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 17254536
N-[2-(1,2,4-triazol-1-yl)propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 110226018
4-propan-2-yloxy-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)benzoic acid
CID 119196623
(2S,3S)-3-methyl-2-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)pentanoic acid
CID 119194301
2-methyl-5-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)benzoic acid
CID 120528927
N-(4-ethylsulfonylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
CID 99607238
2-[3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)-1,2,4-triazol-1-yl]acetic acid
CID 138002058

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)pyrazol-1-yl]pentanoic acid?
The IUPAC name of 2-[3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)pyrazol-1-yl]pentanoic acid (CID 138032490) is 2-[3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)pyrazol-1-yl]pentanoic acid.
What is the SMILES notation for 2-[3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)pyrazol-1-yl]pentanoic acid?
The canonical SMILES for 2-[3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)pyrazol-1-yl]pentanoic acid is CCCC(C(=O)O)n1ccc(NC(=O)c2noc3c2CCCC3)n1.
What is the InChIKey of 2-[3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)pyrazol-1-yl]pentanoic acid?
The InChIKey is UIFPXNHYHWXDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4/c1-2-5-11(16(22)23)20-9-8-13(18-20)17-15(21)14-10-6-3-4-7-12(10)24-19-14/h8-9,11H,2-7H2,1H3,(H,22,23)(H,17,18,21).
What are the key properties of 2-[3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)pyrazol-1-yl]pentanoic acid?
2-[3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)pyrazol-1-yl]pentanoic acid has a molecular weight of 332.36 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)pyrazol-1-yl]pentanoic acid is sourced from PubChem (CID 138032490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).