(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-2-cyano-N-cyclopentylprop-2-enamide

C23H22N4OS — CID 51531787

IUPAC(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-2-cyano-N-cyclopentylprop-2-enamide
SMILESN#C/C(=C\c1cn(Cc2ccccc2)nc1-c1cccs1)C(=O)NC1CCCC1
InChIInChI=1S/C23H22N4OS/c24-14-18(23(28)25-20-9-4-5-10-20)13-19-16-27(15-17-7-2-1-3-8-17)26-22(19)21-11-6-12-29-21/h1-3,6-8,11-13,16,20H,4-5,9-10,15H2,(H,25,28)/b18-13+
InChIKeyPQWUQAWYNDYMAP-QGOAFFKASA-N
MW402.52 g/mol
LogP4.63
Rot. Bonds6

About (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-2-cyano-N-cyclopentylprop-2-enamide

(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-2-cyano-N-cyclopentylprop-2-enamide (PubChem CID 51531787) has the molecular formula C23H22N4OS and a molecular weight of 402.52 g/mol. Its IUPAC name is (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-2-cyano-N-cyclopentylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-2-cyano-N-cyclopentylprop-2-enamide
PubChem CID51531787
Molecular FormulaC23H22N4OS
Molecular Weight402.52 g/mol
Exact Mass402.15
IUPAC Name(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-2-cyano-N-cyclopentylprop-2-enamide
SMILESN#C/C(=C\c1cn(Cc2ccccc2)nc1-c1cccs1)C(=O)NC1CCCC1
InChIInChI=1S/C23H22N4OS/c24-14-18(23(28)25-20-9-4-5-10-20)13-19-16-27(15-17-7-2-1-3-8-17)26-22(19)21-11-6-12-29-21/h1-3,6-8,11-13,16,20H,4-5,9-10,15H2,(H,25,28)/b18-13+
InChIKeyPQWUQAWYNDYMAP-QGOAFFKASA-N
XLogP4.63
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-2-cyano-N-cyclopropylprop-2-enamide
CID 78651578
(E)-2-cyano-3-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]-N-cyclohexylprop-2-enamide
CID 8862067
(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-2-pyridin-2-ylprop-2-enenitrile
CID 47006186
(E)-3-[1-benzyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrazol-4-yl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 24505491
N'-[(Z)-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]oxamide
CID 9120952
N-[(Z)-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]acetamide
CID 9074309
N-[(Z)-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]thiophene-2-carboxamide
CID 9211955
2-cyano-N-cyclohexyl-3-(2-thiophen-2-yl-1,3-thiazol-4-yl)prop-2-enamide
CID 72686286
(E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-2-cyano-N-methylprop-2-enamide
CID 9252435
(Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-cycloheptylprop-2-enamide
CID 17384819
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-2-cyano-N-cyclohexylprop-2-enamide
CID 8862072
3-(1-benzyl-3-phenylpyrazol-4-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide
CID 4506840

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-2-cyano-N-cyclopentylprop-2-enamide?
The IUPAC name of (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-2-cyano-N-cyclopentylprop-2-enamide (CID 51531787) is (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-2-cyano-N-cyclopentylprop-2-enamide.
What is the SMILES notation for (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-2-cyano-N-cyclopentylprop-2-enamide?
The canonical SMILES for (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-2-cyano-N-cyclopentylprop-2-enamide is N#C/C(=C\c1cn(Cc2ccccc2)nc1-c1cccs1)C(=O)NC1CCCC1.
What is the InChIKey of (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-2-cyano-N-cyclopentylprop-2-enamide?
The InChIKey is PQWUQAWYNDYMAP-QGOAFFKASA-N. The full InChI is InChI=1S/C23H22N4OS/c24-14-18(23(28)25-20-9-4-5-10-20)13-19-16-27(15-17-7-2-1-3-8-17)26-22(19)21-11-6-12-29-21/h1-3,6-8,11-13,16,20H,4-5,9-10,15H2,(H,25,28)/b18-13+.
What are the key properties of (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-2-cyano-N-cyclopentylprop-2-enamide?
(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-2-cyano-N-cyclopentylprop-2-enamide has a molecular weight of 402.52 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-2-cyano-N-cyclopentylprop-2-enamide is sourced from PubChem (CID 51531787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).