(E)-3-[5-[2-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(4-cyanophenyl)-3,4-dihydropyrazol-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid

C31H19N5O3S — CID 118530795

IUPAC(E)-3-[5-[2-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(4-cyanophenyl)-3,4-dihydropyrazol-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
SMILESN#C/C(=C\c1ccc(C2=NN(c3ccc(-c4nc5ccccc5o4)cc3)C(c3ccc(C#N)cc3)C2)s1)C(=O)O
InChIInChI=1S/C31H19N5O3S/c32-17-19-5-7-20(8-6-19)27-16-26(29-14-13-24(40-29)15-22(18-33)31(37)38)35-36(27)23-11-9-21(10-12-23)30-34-25-3-1-2-4-28(25)39-30/h1-15,27H,16H2,(H,37,38)/b22-15+
InChIKeyZYSJBQXDMJFSKL-PXLXIMEGSA-N
MW541.59 g/mol
LogP6.78
Rot. Bonds6

About (E)-3-[5-[2-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(4-cyanophenyl)-3,4-dihydropyrazol-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid

(E)-3-[5-[2-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(4-cyanophenyl)-3,4-dihydropyrazol-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid (PubChem CID 118530795) has the molecular formula C31H19N5O3S and a molecular weight of 541.59 g/mol. Its IUPAC name is (E)-3-[5-[2-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(4-cyanophenyl)-3,4-dihydropyrazol-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[2-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(4-cyanophenyl)-3,4-dihydropyrazol-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
PubChem CID118530795
Molecular FormulaC31H19N5O3S
Molecular Weight541.59 g/mol
Exact Mass541.12
IUPAC Name(E)-3-[5-[2-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(4-cyanophenyl)-3,4-dihydropyrazol-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
SMILESN#C/C(=C\c1ccc(C2=NN(c3ccc(-c4nc5ccccc5o4)cc3)C(c3ccc(C#N)cc3)C2)s1)C(=O)O
InChIInChI=1S/C31H19N5O3S/c32-17-19-5-7-20(8-6-19)27-16-26(29-14-13-24(40-29)15-22(18-33)31(37)38)35-36(27)23-11-9-21(10-12-23)30-34-25-3-1-2-4-28(25)39-30/h1-15,27H,16H2,(H,37,38)/b22-15+
InChIKeyZYSJBQXDMJFSKL-PXLXIMEGSA-N
XLogP6.78
TPSA126.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.59
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-3-[5-[2-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(4-cyanophenyl)-3,4-dihydropyrazol-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid with MolForge

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Related Compounds

(E)-2-cyano-3-[5-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]thiophen-2-yl]prop-2-enoic acid
CID 118530806
4-[2-(4-cyanophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid
CID 46914884
(E)-3-[5-[2-[4-[2-[4-[5-(1H-benzimidazol-2-yl)furan-2-yl]phenyl]-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethynyl]furan-2-yl]-2-cyanoprop-2-enoic acid
CID 118530794
(E)-2-cyano-3-[5-[5-[1-(9,9-dimethylfluoren-2-yl)-2-phenyl-2,3-dihydroindol-5-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 89435820
(E)-2-cyano-3-[5-[5-[5-[5-(2,3-diphenyl-3,4-dihydropyrazol-5-yl)-3-pentylthiophen-2-yl]-3-pentylthiophen-2-yl]-3-pentylthiophen-2-yl]-3-pentylthiophen-2-yl]prop-2-enoic acid
CID 118530785
(E)-2-cyano-3-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 102471258
(E)-3-[5-(4-bromophenyl)thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 33394644
[4-[5-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]phenyl]-dimethoxy-phenylazanium
CID 87516236
(E)-2-cyano-3-[5-[7-[4-(N-phenylanilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]prop-2-enoic acid
CID 102592658
4-[5-(4-hydroxyphenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]phenol
CID 166624752
carbonyl difluoride;2-phenyl-1,3-benzoxazole
CID 158063385
4-[(3S)-2-(2-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]benzonitrile
CID 102391374

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[2-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(4-cyanophenyl)-3,4-dihydropyrazol-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid?
The IUPAC name of (E)-3-[5-[2-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(4-cyanophenyl)-3,4-dihydropyrazol-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid (CID 118530795) is (E)-3-[5-[2-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(4-cyanophenyl)-3,4-dihydropyrazol-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[2-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(4-cyanophenyl)-3,4-dihydropyrazol-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[2-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(4-cyanophenyl)-3,4-dihydropyrazol-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid is N#C/C(=C\c1ccc(C2=NN(c3ccc(-c4nc5ccccc5o4)cc3)C(c3ccc(C#N)cc3)C2)s1)C(=O)O.
What is the InChIKey of (E)-3-[5-[2-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(4-cyanophenyl)-3,4-dihydropyrazol-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid?
The InChIKey is ZYSJBQXDMJFSKL-PXLXIMEGSA-N. The full InChI is InChI=1S/C31H19N5O3S/c32-17-19-5-7-20(8-6-19)27-16-26(29-14-13-24(40-29)15-22(18-33)31(37)38)35-36(27)23-11-9-21(10-12-23)30-34-25-3-1-2-4-28(25)39-30/h1-15,27H,16H2,(H,37,38)/b22-15+.
What are the key properties of (E)-3-[5-[2-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(4-cyanophenyl)-3,4-dihydropyrazol-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid?
(E)-3-[5-[2-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(4-cyanophenyl)-3,4-dihydropyrazol-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid has a molecular weight of 541.59 g/mol, XLogP of 6.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[2-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(4-cyanophenyl)-3,4-dihydropyrazol-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 118530795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).