2-[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropane-1-carboxylic acid

C21H19N3O4 — CID 142479789

IUPAC2-[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropane-1-carboxylic acid
SMILESC[C@H](O)c1nccn1Cc1cc(C#Cc2ccc(C3CC3C(=O)O)cc2)on1
InChIInChI=1S/C21H19N3O4/c1-13(25)20-22-8-9-24(20)12-16-10-17(28-23-16)7-4-14-2-5-15(6-3-14)18-11-19(18)21(26)27/h2-3,5-6,8-10,13,18-19,25H,11-12H2,1H3,(H,26,27)/t13-,18?,19?/m0/s1
InChIKeyGIZNVXKLCBKBIH-MDAWKPQNSA-N
MW377.40 g/mol
LogP2.56
Rot. Bonds5

About 2-[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropane-1-carboxylic acid

2-[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 142479789) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is 2-[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID142479789
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Name2-[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropane-1-carboxylic acid
SMILESC[C@H](O)c1nccn1Cc1cc(C#Cc2ccc(C3CC3C(=O)O)cc2)on1
InChIInChI=1S/C21H19N3O4/c1-13(25)20-22-8-9-24(20)12-16-10-17(28-23-16)7-4-14-2-5-15(6-3-14)18-11-19(18)21(26)27/h2-3,5-6,8-10,13,18-19,25H,11-12H2,1H3,(H,26,27)/t13-,18?,19?/m0/s1
InChIKeyGIZNVXKLCBKBIH-MDAWKPQNSA-N
XLogP2.56
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropane-1-carboxylic acid (CID 142479789) is 2-[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropane-1-carboxylic acid is C[C@H](O)c1nccn1Cc1cc(C#Cc2ccc(C3CC3C(=O)O)cc2)on1.
What is the InChIKey of 2-[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is GIZNVXKLCBKBIH-MDAWKPQNSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-13(25)20-22-8-9-24(20)12-16-10-17(28-23-16)7-4-14-2-5-15(6-3-14)18-11-19(18)21(26)27/h2-3,5-6,8-10,13,18-19,25H,11-12H2,1H3,(H,26,27)/t13-,18?,19?/m0/s1.
What are the key properties of 2-[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropane-1-carboxylic acid?
2-[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 377.40 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 142479789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).