(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide

C22H18N4OS — CID 30845618

IUPAC(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1cn(Cc2ccccc2)nc1-c1ccccc1)Nc1nccs1
InChIInChI=1S/C22H18N4OS/c27-20(24-22-23-13-14-28-22)12-11-19-16-26(15-17-7-3-1-4-8-17)25-21(19)18-9-5-2-6-10-18/h1-14,16H,15H2,(H,23,24,27)/b12-11+
InChIKeyORVBHFGVSZMTNO-VAWYXSNFSA-N
MW386.48 g/mol
LogP4.71
Rot. Bonds6

About (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide

(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 30845618) has the molecular formula C22H18N4OS and a molecular weight of 386.48 g/mol. Its IUPAC name is (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide
PubChem CID30845618
Molecular FormulaC22H18N4OS
Molecular Weight386.48 g/mol
Exact Mass386.12
IUPAC Name(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1cn(Cc2ccccc2)nc1-c1ccccc1)Nc1nccs1
InChIInChI=1S/C22H18N4OS/c27-20(24-22-23-13-14-28-22)12-11-19-16-26(15-17-7-3-1-4-8-17)25-21(19)18-9-5-2-6-10-18/h1-14,16H,15H2,(H,23,24,27)/b12-11+
InChIKeyORVBHFGVSZMTNO-VAWYXSNFSA-N
XLogP4.71
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 54.71
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

(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[4-(carbamoylamino)phenyl]prop-2-enamide
CID 46530484
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[2-(methanesulfonamido)phenyl]prop-2-enamide
CID 35368734
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[4-[(2-methoxyacetyl)amino]phenyl]prop-2-enamide
CID 35334651
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide
CID 9489284
1-benzyl-3-(4-methoxyphenyl)-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide
CID 17426569
ethyl 2-[2-[[(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
CID 16602640
3-[3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoylamino]-2,2-dimethylpropanamide
CID 76868399
3-[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]prop-2-enoic acid
CID 4961816
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-(2-hydroxyethyl)prop-2-enamide
CID 78838719
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-(4-methylsulfanylphenyl)prop-2-enamide
CID 37289245
(E)-N-(3-acetamido-2-methylphenyl)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 24673571
(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)prop-2-enamide
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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide (CID 30845618) is (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide is O=C(/C=C/c1cn(Cc2ccccc2)nc1-c1ccccc1)Nc1nccs1.
What is the InChIKey of (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide?
The InChIKey is ORVBHFGVSZMTNO-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H18N4OS/c27-20(24-22-23-13-14-28-22)12-11-19-16-26(15-17-7-3-1-4-8-17)25-21(19)18-9-5-2-6-10-18/h1-14,16H,15H2,(H,23,24,27)/b12-11+.
What are the key properties of (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide?
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 386.48 g/mol, XLogP of 4.71, 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-phenylpyrazol-4-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 30845618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).