3-[5-chloro-6-[(1R)-1-(1-ethylpyrazol-3-yl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid

C17H18ClN3O4 — CID 121415117

IUPAC3-[5-chloro-6-[(1R)-1-(1-ethylpyrazol-3-yl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid
SMILESCCn1ccc([C@@H](C)Oc2cc3onc(CCC(=O)O)c3cc2Cl)n1
InChIInChI=1S/C17H18ClN3O4/c1-3-21-7-6-13(19-21)10(2)24-16-9-15-11(8-12(16)18)14(20-25-15)4-5-17(22)23/h6-10H,3-5H2,1-2H3,(H,22,23)/t10-/m1/s1
InChIKeyUFZCOVATACFQQJ-SNVBAGLBSA-N
MW363.80 g/mol
LogP3.85
Rot. Bonds7

About 3-[5-chloro-6-[(1R)-1-(1-ethylpyrazol-3-yl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid

3-[5-chloro-6-[(1R)-1-(1-ethylpyrazol-3-yl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid (PubChem CID 121415117) has the molecular formula C17H18ClN3O4 and a molecular weight of 363.80 g/mol. Its IUPAC name is 3-[5-chloro-6-[(1R)-1-(1-ethylpyrazol-3-yl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-chloro-6-[(1R)-1-(1-ethylpyrazol-3-yl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid
PubChem CID121415117
Molecular FormulaC17H18ClN3O4
Molecular Weight363.80 g/mol
Exact Mass363.10
IUPAC Name3-[5-chloro-6-[(1R)-1-(1-ethylpyrazol-3-yl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid
SMILESCCn1ccc([C@@H](C)Oc2cc3onc(CCC(=O)O)c3cc2Cl)n1
InChIInChI=1S/C17H18ClN3O4/c1-3-21-7-6-13(19-21)10(2)24-16-9-15-11(8-12(16)18)14(20-25-15)4-5-17(22)23/h6-10H,3-5H2,1-2H3,(H,22,23)/t10-/m1/s1
InChIKeyUFZCOVATACFQQJ-SNVBAGLBSA-N
XLogP3.85
TPSA90.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.80
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-6-[(1R)-1-(1-ethylpyrazol-3-yl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid?
The IUPAC name of 3-[5-chloro-6-[(1R)-1-(1-ethylpyrazol-3-yl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid (CID 121415117) is 3-[5-chloro-6-[(1R)-1-(1-ethylpyrazol-3-yl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-chloro-6-[(1R)-1-(1-ethylpyrazol-3-yl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-chloro-6-[(1R)-1-(1-ethylpyrazol-3-yl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid is CCn1ccc([C@@H](C)Oc2cc3onc(CCC(=O)O)c3cc2Cl)n1.
What is the InChIKey of 3-[5-chloro-6-[(1R)-1-(1-ethylpyrazol-3-yl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid?
The InChIKey is UFZCOVATACFQQJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H18ClN3O4/c1-3-21-7-6-13(19-21)10(2)24-16-9-15-11(8-12(16)18)14(20-25-15)4-5-17(22)23/h6-10H,3-5H2,1-2H3,(H,22,23)/t10-/m1/s1.
What are the key properties of 3-[5-chloro-6-[(1R)-1-(1-ethylpyrazol-3-yl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid?
3-[5-chloro-6-[(1R)-1-(1-ethylpyrazol-3-yl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid has a molecular weight of 363.80 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-6-[(1R)-1-(1-ethylpyrazol-3-yl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid is sourced from PubChem (CID 121415117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).