(E)-3-(1-benzylpyrazol-4-yl)-N-(3-methylsulfanylphenyl)prop-2-enamide

C20H19N3OS — CID 9072581

IUPAC(E)-3-(1-benzylpyrazol-4-yl)-N-(3-methylsulfanylphenyl)prop-2-enamide
SMILESCSc1cccc(NC(=O)/C=C/c2cnn(Cc3ccccc3)c2)c1
InChIInChI=1S/C20H19N3OS/c1-25-19-9-5-8-18(12-19)22-20(24)11-10-17-13-21-23(15-17)14-16-6-3-2-4-7-16/h2-13,15H,14H2,1H3,(H,22,24)/b11-10+
InChIKeyOQEYEKWVYCHPHH-ZHACJKMWSA-N
MW349.46 g/mol
LogP4.31
Rot. Bonds6

About (E)-3-(1-benzylpyrazol-4-yl)-N-(3-methylsulfanylphenyl)prop-2-enamide

(E)-3-(1-benzylpyrazol-4-yl)-N-(3-methylsulfanylphenyl)prop-2-enamide (PubChem CID 9072581) has the molecular formula C20H19N3OS and a molecular weight of 349.46 g/mol. Its IUPAC name is (E)-3-(1-benzylpyrazol-4-yl)-N-(3-methylsulfanylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-benzylpyrazol-4-yl)-N-(3-methylsulfanylphenyl)prop-2-enamide
PubChem CID9072581
Molecular FormulaC20H19N3OS
Molecular Weight349.46 g/mol
Exact Mass349.12
IUPAC Name(E)-3-(1-benzylpyrazol-4-yl)-N-(3-methylsulfanylphenyl)prop-2-enamide
SMILESCSc1cccc(NC(=O)/C=C/c2cnn(Cc3ccccc3)c2)c1
InChIInChI=1S/C20H19N3OS/c1-25-19-9-5-8-18(12-19)22-20(24)11-10-17-13-21-23(15-17)14-16-6-3-2-4-7-16/h2-13,15H,14H2,1H3,(H,22,24)/b11-10+
InChIKeyOQEYEKWVYCHPHH-ZHACJKMWSA-N
XLogP4.31
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(3-methylsulfanylphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 9072683
(E)-3-(1-benzylpyrazol-4-yl)-N-naphthalen-2-ylprop-2-enamide
CID 9072850
(E)-3-(1-benzylpyrazol-4-yl)-N-(2-methyl-1,3-benzothiazol-6-yl)prop-2-enamide
CID 9085552
methyl (E)-3-(1-benzylpyrazol-4-yl)prop-2-enoate
CID 83765807
(E)-3-(1-benzylpyrazol-4-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide
CID 9073393
(E)-N-(1-benzylpyrazol-4-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 19395743
(E)-N-(1-benzyl-4-chloropyrazol-3-yl)-3-(1-ethylpyrazol-4-yl)prop-2-enamide
CID 19400807
methyl (2R)-2-[[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 9085094
(E)-N-(3-fluorophenyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 29110301
(E)-3-(1-benzylpyrazol-4-yl)-N'-ethyl-N'-(4-methylphenyl)prop-2-enehydrazide
CID 9092774
[(2S)-2-[[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium
CID 8938341
(E)-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 19338188

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzylpyrazol-4-yl)-N-(3-methylsulfanylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(1-benzylpyrazol-4-yl)-N-(3-methylsulfanylphenyl)prop-2-enamide (CID 9072581) is (E)-3-(1-benzylpyrazol-4-yl)-N-(3-methylsulfanylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1-benzylpyrazol-4-yl)-N-(3-methylsulfanylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(1-benzylpyrazol-4-yl)-N-(3-methylsulfanylphenyl)prop-2-enamide is CSc1cccc(NC(=O)/C=C/c2cnn(Cc3ccccc3)c2)c1.
What is the InChIKey of (E)-3-(1-benzylpyrazol-4-yl)-N-(3-methylsulfanylphenyl)prop-2-enamide?
The InChIKey is OQEYEKWVYCHPHH-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H19N3OS/c1-25-19-9-5-8-18(12-19)22-20(24)11-10-17-13-21-23(15-17)14-16-6-3-2-4-7-16/h2-13,15H,14H2,1H3,(H,22,24)/b11-10+.
What are the key properties of (E)-3-(1-benzylpyrazol-4-yl)-N-(3-methylsulfanylphenyl)prop-2-enamide?
(E)-3-(1-benzylpyrazol-4-yl)-N-(3-methylsulfanylphenyl)prop-2-enamide has a molecular weight of 349.46 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzylpyrazol-4-yl)-N-(3-methylsulfanylphenyl)prop-2-enamide is sourced from PubChem (CID 9072581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).