(E)-N-[2-(2-cyanoethylsulfanyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide

C18H20N4OS — CID 75467330

IUPAC(E)-N-[2-(2-cyanoethylsulfanyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
SMILESCc1nn(C)c(C)c1/C=C/C(=O)Nc1ccccc1SCCC#N
InChIInChI=1S/C18H20N4OS/c1-13-15(14(2)22(3)21-13)9-10-18(23)20-16-7-4-5-8-17(16)24-12-6-11-19/h4-5,7-10H,6,12H2,1-3H3,(H,20,23)/b10-9+
InChIKeyRHORGPWXRYMPBQ-MDZDMXLPSA-N
MW340.45 g/mol
LogP3.69
Rot. Bonds6

About (E)-N-[2-(2-cyanoethylsulfanyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide

(E)-N-[2-(2-cyanoethylsulfanyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide (PubChem CID 75467330) has the molecular formula C18H20N4OS and a molecular weight of 340.45 g/mol. Its IUPAC name is (E)-N-[2-(2-cyanoethylsulfanyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(2-cyanoethylsulfanyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
PubChem CID75467330
Molecular FormulaC18H20N4OS
Molecular Weight340.45 g/mol
Exact Mass340.14
IUPAC Name(E)-N-[2-(2-cyanoethylsulfanyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
SMILESCc1nn(C)c(C)c1/C=C/C(=O)Nc1ccccc1SCCC#N
InChIInChI=1S/C18H20N4OS/c1-13-15(14(2)22(3)21-13)9-10-18(23)20-16-7-4-5-8-17(16)24-12-6-11-19/h4-5,7-10H,6,12H2,1-3H3,(H,20,23)/b10-9+
InChIKeyRHORGPWXRYMPBQ-MDZDMXLPSA-N
XLogP3.69
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(2-pyrrolidin-1-ylphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 35358115
(E)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 26955793
(E)-N-(4-anilinophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 51112475
(E)-N-(4-propan-2-ylphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 26288862
N-[2-(2-cyanoethylsulfanyl)phenyl]-2-propan-2-ylsulfanylacetamide
CID 75467270
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(2-methylsulfanylphenyl)prop-2-enamide
CID 31494422
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792983
N-(2-fluoro-5-methylphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 71904696
(E)-N-(4-ethylphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 26697174
(E)-N-(4-phenoxyphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 26114809
(E)-N-[2-(diethylamino)-2-phenylethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 43048471
(E)-N-[3-(hydroxymethyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 60629885

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(2-cyanoethylsulfanyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(2-cyanoethylsulfanyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide (CID 75467330) is (E)-N-[2-(2-cyanoethylsulfanyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(2-cyanoethylsulfanyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(2-cyanoethylsulfanyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide is Cc1nn(C)c(C)c1/C=C/C(=O)Nc1ccccc1SCCC#N.
What is the InChIKey of (E)-N-[2-(2-cyanoethylsulfanyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The InChIKey is RHORGPWXRYMPBQ-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H20N4OS/c1-13-15(14(2)22(3)21-13)9-10-18(23)20-16-7-4-5-8-17(16)24-12-6-11-19/h4-5,7-10H,6,12H2,1-3H3,(H,20,23)/b10-9+.
What are the key properties of (E)-N-[2-(2-cyanoethylsulfanyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
(E)-N-[2-(2-cyanoethylsulfanyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide has a molecular weight of 340.45 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(2-cyanoethylsulfanyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 75467330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).