3-(1-ethylpyrazol-4-yl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile

C11H10N4S — CID 71835537

IUPAC3-(1-ethylpyrazol-4-yl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCCn1cc(C=C(C#N)c2nccs2)cn1
InChIInChI=1S/C11H10N4S/c1-2-15-8-9(7-14-15)5-10(6-12)11-13-3-4-16-11/h3-5,7-8H,2H2,1H3
InChIKeyXRAIBBAAKGPAAS-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.42
Rot. Bonds3

About 3-(1-ethylpyrazol-4-yl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile

3-(1-ethylpyrazol-4-yl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 71835537) has the molecular formula C11H10N4S and a molecular weight of 230.30 g/mol. Its IUPAC name is 3-(1-ethylpyrazol-4-yl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(1-ethylpyrazol-4-yl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile
PubChem CID71835537
Molecular FormulaC11H10N4S
Molecular Weight230.30 g/mol
Exact Mass230.06
IUPAC Name3-(1-ethylpyrazol-4-yl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCCn1cc(C=C(C#N)c2nccs2)cn1
InChIInChI=1S/C11H10N4S/c1-2-15-8-9(7-14-15)5-10(6-12)11-13-3-4-16-11/h3-5,7-8H,2H2,1H3
InChIKeyXRAIBBAAKGPAAS-UHFFFAOYSA-N
XLogP2.42
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-ethoxyphenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile
CID 39358185
(E)-3-(4-tert-butylphenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile
CID 39367275
(E)-3-(4-methoxyphenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile
CID 39346516
(E)-2-(1,3-thiazol-2-yl)-3-[5-[(E)-2-(1,3-thiazol-2-yl)but-1-en-3-ynyl]thiophen-2-yl]prop-2-enenitrile
CID 144792491
(Z)-3-(1-benzylpyrazol-4-yl)-2-(4-pyridin-4-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 47498353
2-[(1-ethylpyrazol-4-yl)methylidene]butan-1-ol
CID 103570991
2-[(1-ethylpyrazol-4-yl)methylidene]butan-1-amine
CID 103571005
(Z)-3-(1-ethylpyrazol-4-yl)-2-methyl-N-propan-2-ylprop-2-en-1-amine
CID 103571031
2-[(1-ethylpyrazol-4-yl)methylidene]-N-methylbutan-1-amine
CID 103571007
N-ethyl-2-[(1-ethylpyrazol-4-yl)methylidene]-3-methylbutan-1-amine
CID 103571015
3-(1,3-thiazol-2-yl)hex-2-enenitrile
CID 69328957
2-[(1-ethylpyrazol-4-yl)methylidene]-N-propan-2-ylbutan-1-amine
CID 103571010

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethylpyrazol-4-yl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile?
The IUPAC name of 3-(1-ethylpyrazol-4-yl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile (CID 71835537) is 3-(1-ethylpyrazol-4-yl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(1-ethylpyrazol-4-yl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile?
The canonical SMILES for 3-(1-ethylpyrazol-4-yl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile is CCn1cc(C=C(C#N)c2nccs2)cn1.
What is the InChIKey of 3-(1-ethylpyrazol-4-yl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile?
The InChIKey is XRAIBBAAKGPAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4S/c1-2-15-8-9(7-14-15)5-10(6-12)11-13-3-4-16-11/h3-5,7-8H,2H2,1H3.
What are the key properties of 3-(1-ethylpyrazol-4-yl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile?
3-(1-ethylpyrazol-4-yl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 230.30 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethylpyrazol-4-yl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 71835537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).