cyanomethyl 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate

C16H11N3O2S — CID 2579298

IUPACcyanomethyl 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
SMILESN#CCOC(=O)c1cn(-c2ccccc2)nc1-c1cccs1
InChIInChI=1S/C16H11N3O2S/c17-8-9-21-16(20)13-11-19(12-5-2-1-3-6-12)18-15(13)14-7-4-10-22-14/h1-7,10-11H,9H2
InChIKeyFLXODSDFLLCCBO-UHFFFAOYSA-N
MW309.35 g/mol
LogP3.28
Rot. Bonds4

About cyanomethyl 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate

cyanomethyl 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate (PubChem CID 2579298) has the molecular formula C16H11N3O2S and a molecular weight of 309.35 g/mol. Its IUPAC name is cyanomethyl 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Namecyanomethyl 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
PubChem CID2579298
Molecular FormulaC16H11N3O2S
Molecular Weight309.35 g/mol
Exact Mass309.06
IUPAC Namecyanomethyl 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
SMILESN#CCOC(=O)c1cn(-c2ccccc2)nc1-c1cccs1
InChIInChI=1S/C16H11N3O2S/c17-8-9-21-16(20)13-11-19(12-5-2-1-3-6-12)18-15(13)14-7-4-10-22-14/h1-7,10-11H,9H2
InChIKeyFLXODSDFLLCCBO-UHFFFAOYSA-N
XLogP3.28
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-methoxyethyl 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 27914141
[2-(4-acetamidoanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 16530570
2-(4-methoxyphenyl)ethyl 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 7841176
cyanomethyl 3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxylate
CID 7465547
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 9339873
[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 25461566
[2-(1-cyclopropylethylamino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 55398793
1-phenyl-N-[4-[(1-phenyl-3-thiophen-2-ylpyrazole-4-carbonyl)amino]butyl]-3-thiophen-2-ylpyrazole-4-carboxamide
CID 4048100
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 16530551
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 16530567
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 2362092
azetidin-1-yl-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methanone
CID 7677674

Frequently Asked Questions

What is the IUPAC name of cyanomethyl 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate?
The IUPAC name of cyanomethyl 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate (CID 2579298) is cyanomethyl 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate.
What is the SMILES notation for cyanomethyl 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate?
The canonical SMILES for cyanomethyl 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate is N#CCOC(=O)c1cn(-c2ccccc2)nc1-c1cccs1.
What is the InChIKey of cyanomethyl 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate?
The InChIKey is FLXODSDFLLCCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O2S/c17-8-9-21-16(20)13-11-19(12-5-2-1-3-6-12)18-15(13)14-7-4-10-22-14/h1-7,10-11H,9H2.
What are the key properties of cyanomethyl 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate?
cyanomethyl 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate has a molecular weight of 309.35 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 2579298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).