(4-pyrazol-1-ylphenyl)methyl (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate

C20H15N3O3 — CID 40764918

IUPAC(4-pyrazol-1-ylphenyl)methyl (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1nc2ccccc2o1)OCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C20H15N3O3/c24-20(11-10-19-22-17-4-1-2-5-18(17)26-19)25-14-15-6-8-16(9-7-15)23-13-3-12-21-23/h1-13H,14H2/b11-10+
InChIKeyBGPUWXZXSPXOLJ-ZHACJKMWSA-N
MW345.36 g/mol
LogP3.77
Rot. Bonds5

About (4-pyrazol-1-ylphenyl)methyl (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate

(4-pyrazol-1-ylphenyl)methyl (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate (PubChem CID 40764918) has the molecular formula C20H15N3O3 and a molecular weight of 345.36 g/mol. Its IUPAC name is (4-pyrazol-1-ylphenyl)methyl (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate.

Molecular Properties

Compound Name(4-pyrazol-1-ylphenyl)methyl (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
PubChem CID40764918
Molecular FormulaC20H15N3O3
Molecular Weight345.36 g/mol
Exact Mass345.11
IUPAC Name(4-pyrazol-1-ylphenyl)methyl (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1nc2ccccc2o1)OCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C20H15N3O3/c24-20(11-10-19-22-17-4-1-2-5-18(17)26-19)25-14-15-6-8-16(9-7-15)23-13-3-12-21-23/h1-13H,14H2/b11-10+
InChIKeyBGPUWXZXSPXOLJ-ZHACJKMWSA-N
XLogP3.77
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3,4-dichlorophenyl)methyl (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 30129372
ethyl (Z)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 153326017
(2,3,4,5,6-pentafluorophenyl)methyl (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 18275026
(E)-3-(1,3-benzoxazol-2-yl)-N-phenylmethoxyprop-2-enamide
CID 32578190
(4-pyrazol-1-ylphenyl)methyl (E)-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enoate
CID 75362641
(4-pyrazol-1-ylphenyl)methyl 3-(1,3-benzothiazol-2-yl)propanoate
CID 16569520
[2-(3-fluorophenyl)-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 8677291
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 16619884
(4-pyrazol-1-ylphenyl)methyl 4-(4-hydroxyphenyl)benzoate
CID 16571182
ethyl 4-[[2-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]oxyacetyl]amino]butanoate
CID 30128848
(2-oxoazepan-3-yl) (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 16619887
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 16617376

Frequently Asked Questions

What is the IUPAC name of (4-pyrazol-1-ylphenyl)methyl (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate?
The IUPAC name of (4-pyrazol-1-ylphenyl)methyl (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate (CID 40764918) is (4-pyrazol-1-ylphenyl)methyl (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate.
What is the SMILES notation for (4-pyrazol-1-ylphenyl)methyl (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate?
The canonical SMILES for (4-pyrazol-1-ylphenyl)methyl (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate is O=C(/C=C/c1nc2ccccc2o1)OCc1ccc(-n2cccn2)cc1.
What is the InChIKey of (4-pyrazol-1-ylphenyl)methyl (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate?
The InChIKey is BGPUWXZXSPXOLJ-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H15N3O3/c24-20(11-10-19-22-17-4-1-2-5-18(17)26-19)25-14-15-6-8-16(9-7-15)23-13-3-12-21-23/h1-13H,14H2/b11-10+.
What are the key properties of (4-pyrazol-1-ylphenyl)methyl (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate?
(4-pyrazol-1-ylphenyl)methyl (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate has a molecular weight of 345.36 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pyrazol-1-ylphenyl)methyl (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate is sourced from PubChem (CID 40764918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).