(2-cyanophenyl)methyl 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate

C24H17N3O2S — CID 3947532

IUPAC(2-cyanophenyl)methyl 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
SMILESN#Cc1ccccc1COC(=O)C=Cc1cn(-c2ccccc2)nc1-c1cccs1
InChIInChI=1S/C24H17N3O2S/c25-15-18-7-4-5-8-20(18)17-29-23(28)13-12-19-16-27(21-9-2-1-3-10-21)26-24(19)22-11-6-14-30-22/h1-14,16H,17H2
InChIKeyPRNUZODGVUZHFK-UHFFFAOYSA-N
MW411.49 g/mol
LogP5.23
Rot. Bonds6

About (2-cyanophenyl)methyl 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate

(2-cyanophenyl)methyl 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate (PubChem CID 3947532) has the molecular formula C24H17N3O2S and a molecular weight of 411.49 g/mol. Its IUPAC name is (2-cyanophenyl)methyl 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name(2-cyanophenyl)methyl 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
PubChem CID3947532
Molecular FormulaC24H17N3O2S
Molecular Weight411.49 g/mol
Exact Mass411.10
IUPAC Name(2-cyanophenyl)methyl 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
SMILESN#Cc1ccccc1COC(=O)C=Cc1cn(-c2ccccc2)nc1-c1cccs1
InChIInChI=1S/C24H17N3O2S/c25-15-18-7-4-5-8-20(18)17-29-23(28)13-12-19-16-27(21-9-2-1-3-10-21)26-24(19)22-11-6-14-30-22/h1-14,16H,17H2
InChIKeyPRNUZODGVUZHFK-UHFFFAOYSA-N
XLogP5.23
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.49
LogP ≤ 55.23
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

pyridin-2-ylmethyl (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 41479337
[2-(ethylamino)-2-oxoethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 2085670
[2-(4-chlorophenyl)-2-oxoethyl] 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 3301849
(2-chloro-6-fluorophenyl)methyl 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 3948692
[2-oxo-2-(prop-2-ynylamino)ethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 9491304
[2-(1-adamantyl)-2-oxoethyl] 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 3545532
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 3587873
2-(3-bromophenoxy)ethyl 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 4672579
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 5137670
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 7842015
(Z)-N-benzyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
CID 2176598
(E)-N-(2-cyanopropyl)-N-ethyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
CID 60555328

Frequently Asked Questions

What is the IUPAC name of (2-cyanophenyl)methyl 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of (2-cyanophenyl)methyl 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate (CID 3947532) is (2-cyanophenyl)methyl 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for (2-cyanophenyl)methyl 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for (2-cyanophenyl)methyl 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate is N#Cc1ccccc1COC(=O)C=Cc1cn(-c2ccccc2)nc1-c1cccs1.
What is the InChIKey of (2-cyanophenyl)methyl 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate?
The InChIKey is PRNUZODGVUZHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O2S/c25-15-18-7-4-5-8-20(18)17-29-23(28)13-12-19-16-27(21-9-2-1-3-10-21)26-24(19)22-11-6-14-30-22/h1-14,16H,17H2.
What are the key properties of (2-cyanophenyl)methyl 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate?
(2-cyanophenyl)methyl 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate has a molecular weight of 411.49 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanophenyl)methyl 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 3947532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).