(E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide

C22H18N4OS — CID 2360937

IUPAC(E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)Nc2nccs2)cc1
InChIInChI=1S/C22H18N4OS/c1-16-7-9-17(10-8-16)21-18(11-12-20(27)24-22-23-13-14-28-22)15-26(25-21)19-5-3-2-4-6-19/h2-15H,1H3,(H,23,24,27)/b12-11+
InChIKeyDNRDPAHQZJOZCU-VAWYXSNFSA-N
MW386.48 g/mol
LogP4.96
Rot. Bonds5

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

(E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 2360937) has the molecular formula C22H18N4OS and a molecular weight of 386.48 g/mol. Its IUPAC name is (E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide
PubChem CID2360937
Molecular FormulaC22H18N4OS
Molecular Weight386.48 g/mol
Exact Mass386.12
IUPAC Name(E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)Nc2nccs2)cc1
InChIInChI=1S/C22H18N4OS/c1-16-7-9-17(10-8-16)21-18(11-12-20(27)24-22-23-13-14-28-22)15-26(25-21)19-5-3-2-4-6-19/h2-15H,1H3,(H,23,24,27)/b12-11+
InChIKeyDNRDPAHQZJOZCU-VAWYXSNFSA-N
XLogP4.96
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 54.96
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide (CID 2360937) is (E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide is Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)Nc2nccs2)cc1.
What is the InChIKey of (E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide?
The InChIKey is DNRDPAHQZJOZCU-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H18N4OS/c1-16-7-9-17(10-8-16)21-18(11-12-20(27)24-22-23-13-14-28-22)15-26(25-21)19-5-3-2-4-6-19/h2-15H,1H3,(H,23,24,27)/b12-11+.
What are the key properties of (E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide?
(E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 386.48 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 2360937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).