2-[(2-cyano-5-pyrazol-1-ylphenoxy)methyl]-1,3-benzoxazole-6-carboxylic acid

C19H12N4O4 — CID 177195153

IUPAC2-[(2-cyano-5-pyrazol-1-ylphenoxy)methyl]-1,3-benzoxazole-6-carboxylic acid
SMILESN#Cc1ccc(-n2cccn2)cc1OCc1nc2ccc(C(=O)O)cc2o1
InChIInChI=1S/C19H12N4O4/c20-10-13-2-4-14(23-7-1-6-21-23)9-16(13)26-11-18-22-15-5-3-12(19(24)25)8-17(15)27-18/h1-9H,11H2,(H,24,25)
InChIKeyCKVZDMJMVZUQJC-UHFFFAOYSA-N
MW360.33 g/mol
LogP3.16
Rot. Bonds5

About 2-[(2-cyano-5-pyrazol-1-ylphenoxy)methyl]-1,3-benzoxazole-6-carboxylic acid

2-[(2-cyano-5-pyrazol-1-ylphenoxy)methyl]-1,3-benzoxazole-6-carboxylic acid (PubChem CID 177195153) has the molecular formula C19H12N4O4 and a molecular weight of 360.33 g/mol. Its IUPAC name is 2-[(2-cyano-5-pyrazol-1-ylphenoxy)methyl]-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[(2-cyano-5-pyrazol-1-ylphenoxy)methyl]-1,3-benzoxazole-6-carboxylic acid
PubChem CID177195153
Molecular FormulaC19H12N4O4
Molecular Weight360.33 g/mol
Exact Mass360.09
IUPAC Name2-[(2-cyano-5-pyrazol-1-ylphenoxy)methyl]-1,3-benzoxazole-6-carboxylic acid
SMILESN#Cc1ccc(-n2cccn2)cc1OCc1nc2ccc(C(=O)O)cc2o1
InChIInChI=1S/C19H12N4O4/c20-10-13-2-4-14(23-7-1-6-21-23)9-16(13)26-11-18-22-15-5-3-12(19(24)25)8-17(15)27-18/h1-9H,11H2,(H,24,25)
InChIKeyCKVZDMJMVZUQJC-UHFFFAOYSA-N
XLogP3.16
TPSA114.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.33
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(2-cyano-4-iodophenoxy)methyl]-1,3-benzoxazole-6-carboxylic acid
CID 177195176
2-[[2-cyano-5-(1-hydroxypropyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid
CID 177195209
2-[[2-cyano-4-(trifluoromethyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid
CID 177195162
2-[[2-cyano-4-(1,1-difluoroethyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid
CID 177195224
2-[(3-cyano-5-fluoro-2-pyridinyl)oxymethyl]-1,3-benzoxazole-6-carboxylic acid
CID 177195196
2-[[2-cyano-3-methyl-5-(trifluoromethyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid
CID 177195214
2-[(6-acetyl-1,3-benzoxazol-2-yl)methoxy]-5-nitrobenzonitrile
CID 177195350
2-[(4-tert-butylphenoxy)methyl]-1,3-benzoxazole-6-carboxylic acid
CID 24966893
2-[(2-methylpropan-2-yl)oxymethyl]-1,3-benzoxazole-6-carboxylic acid
CID 112605925
2-[(2-cyano-4-methylphenoxy)methyl]-1,3-benzoxazole-6-carbonitrile
CID 177195185
2-(2-cyanopyrrol-1-yl)-1,3-benzoxazole-6-carboxylic acid
CID 114650585
2-[(4-methylpiperazin-1-yl)methyl]-1,3-benzoxazole-6-carboxylic acid
CID 83949597

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyano-5-pyrazol-1-ylphenoxy)methyl]-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-[(2-cyano-5-pyrazol-1-ylphenoxy)methyl]-1,3-benzoxazole-6-carboxylic acid (CID 177195153) is 2-[(2-cyano-5-pyrazol-1-ylphenoxy)methyl]-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-[(2-cyano-5-pyrazol-1-ylphenoxy)methyl]-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-[(2-cyano-5-pyrazol-1-ylphenoxy)methyl]-1,3-benzoxazole-6-carboxylic acid is N#Cc1ccc(-n2cccn2)cc1OCc1nc2ccc(C(=O)O)cc2o1.
What is the InChIKey of 2-[(2-cyano-5-pyrazol-1-ylphenoxy)methyl]-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is CKVZDMJMVZUQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N4O4/c20-10-13-2-4-14(23-7-1-6-21-23)9-16(13)26-11-18-22-15-5-3-12(19(24)25)8-17(15)27-18/h1-9H,11H2,(H,24,25).
What are the key properties of 2-[(2-cyano-5-pyrazol-1-ylphenoxy)methyl]-1,3-benzoxazole-6-carboxylic acid?
2-[(2-cyano-5-pyrazol-1-ylphenoxy)methyl]-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 360.33 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyano-5-pyrazol-1-ylphenoxy)methyl]-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 177195153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).