(E)-N-[(1-cyclopentyl-5-pyridin-4-ylpyrazol-3-yl)methyl]-3-thiophen-2-ylprop-2-enamide

C21H22N4OS — CID 71797562

IUPAC(E)-N-[(1-cyclopentyl-5-pyridin-4-ylpyrazol-3-yl)methyl]-3-thiophen-2-ylprop-2-enamide
SMILESO=C(/C=C/c1cccs1)NCc1cc(-c2ccncc2)n(C2CCCC2)n1
InChIInChI=1S/C21H22N4OS/c26-21(8-7-19-6-3-13-27-19)23-15-17-14-20(16-9-11-22-12-10-16)25(24-17)18-4-1-2-5-18/h3,6-14,18H,1-2,4-5,15H2,(H,23,26)/b8-7+
InChIKeyWYHMKTNJSIBBMN-BQYQJAHWSA-N
MW378.50 g/mol
LogP4.45
Rot. Bonds6

About (E)-N-[(1-cyclopentyl-5-pyridin-4-ylpyrazol-3-yl)methyl]-3-thiophen-2-ylprop-2-enamide

(E)-N-[(1-cyclopentyl-5-pyridin-4-ylpyrazol-3-yl)methyl]-3-thiophen-2-ylprop-2-enamide (PubChem CID 71797562) has the molecular formula C21H22N4OS and a molecular weight of 378.50 g/mol. Its IUPAC name is (E)-N-[(1-cyclopentyl-5-pyridin-4-ylpyrazol-3-yl)methyl]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1-cyclopentyl-5-pyridin-4-ylpyrazol-3-yl)methyl]-3-thiophen-2-ylprop-2-enamide
PubChem CID71797562
Molecular FormulaC21H22N4OS
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC Name(E)-N-[(1-cyclopentyl-5-pyridin-4-ylpyrazol-3-yl)methyl]-3-thiophen-2-ylprop-2-enamide
SMILESO=C(/C=C/c1cccs1)NCc1cc(-c2ccncc2)n(C2CCCC2)n1
InChIInChI=1S/C21H22N4OS/c26-21(8-7-19-6-3-13-27-19)23-15-17-14-20(16-9-11-22-12-10-16)25(24-17)18-4-1-2-5-18/h3,6-14,18H,1-2,4-5,15H2,(H,23,26)/b8-7+
InChIKeyWYHMKTNJSIBBMN-BQYQJAHWSA-N
XLogP4.45
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(1-cyclopentyl-5-pyridin-4-ylpyrazol-3-yl)methyl]cyclohexanecarboxamide
CID 90555260
2-chloro-N-[(1-cyclopentyl-5-pyridin-4-ylpyrazol-3-yl)methyl]benzamide
CID 90555288
(E)-N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-thiophen-2-ylprop-2-enamide
CID 71779525
1-[(1-cyclopentyl-5-pyridin-4-ylpyrazol-3-yl)methyl]-3-(2-fluorophenyl)urea
CID 90555522
N-(pyridin-4-ylmethyl)-3-thiophen-2-ylprop-2-enamide
CID 4165696
1-[(1-cyclopentyl-5-pyridin-4-ylpyrazol-3-yl)methyl]-3-(3,4-dichlorophenyl)urea
CID 90555550
(2R)-N-[(1-cyclopentyl-5-pyridin-4-ylpyrazol-3-yl)methyl]-2-phenylbutanamide
CID 97104829
N-[(1-cyclopentyl-5-pyridin-4-ylpyrazol-3-yl)methyl]-3-methoxybenzamide
CID 90555283
1-[(1-cyclopentyl-5-pyridin-4-ylpyrazol-3-yl)methyl]-3-(2-phenoxyethyl)urea
CID 90555537
N-[(1-cyclopentyl-5-pyridin-4-ylpyrazol-3-yl)methyl]-2-(4-fluorophenyl)sulfanylacetamide
CID 90555343
N-[(1-cyclopentyl-5-pyridin-4-ylpyrazol-3-yl)methyl]-2-(2-fluorophenoxy)acetamide
CID 71797569
N-[(1-cyclopentyl-5-pyridin-4-ylpyrazol-3-yl)methyl]-2-(2-methoxyphenoxy)acetamide
CID 90555336

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1-cyclopentyl-5-pyridin-4-ylpyrazol-3-yl)methyl]-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-[(1-cyclopentyl-5-pyridin-4-ylpyrazol-3-yl)methyl]-3-thiophen-2-ylprop-2-enamide (CID 71797562) is (E)-N-[(1-cyclopentyl-5-pyridin-4-ylpyrazol-3-yl)methyl]-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[(1-cyclopentyl-5-pyridin-4-ylpyrazol-3-yl)methyl]-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-[(1-cyclopentyl-5-pyridin-4-ylpyrazol-3-yl)methyl]-3-thiophen-2-ylprop-2-enamide is O=C(/C=C/c1cccs1)NCc1cc(-c2ccncc2)n(C2CCCC2)n1.
What is the InChIKey of (E)-N-[(1-cyclopentyl-5-pyridin-4-ylpyrazol-3-yl)methyl]-3-thiophen-2-ylprop-2-enamide?
The InChIKey is WYHMKTNJSIBBMN-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H22N4OS/c26-21(8-7-19-6-3-13-27-19)23-15-17-14-20(16-9-11-22-12-10-16)25(24-17)18-4-1-2-5-18/h3,6-14,18H,1-2,4-5,15H2,(H,23,26)/b8-7+.
What are the key properties of (E)-N-[(1-cyclopentyl-5-pyridin-4-ylpyrazol-3-yl)methyl]-3-thiophen-2-ylprop-2-enamide?
(E)-N-[(1-cyclopentyl-5-pyridin-4-ylpyrazol-3-yl)methyl]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 378.50 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1-cyclopentyl-5-pyridin-4-ylpyrazol-3-yl)methyl]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 71797562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).