(E)-3-(4-methylphenyl)-N-(3H-pyrazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide

C18H17N3OS — CID 163900131

IUPAC(E)-3-(4-methylphenyl)-N-(3H-pyrazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)N(Cc2cccs2)C2=CN=NC2)cc1
InChIInChI=1S/C18H17N3OS/c1-14-4-6-15(7-5-14)8-9-18(22)21(16-11-19-20-12-16)13-17-3-2-10-23-17/h2-11H,12-13H2,1H3/b9-8+
InChIKeyQJCAFSRCYCITNN-CMDGGOBGSA-N
MW323.42 g/mol
LogP4.41
Rot. Bonds5

About (E)-3-(4-methylphenyl)-N-(3H-pyrazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide

(E)-3-(4-methylphenyl)-N-(3H-pyrazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide (PubChem CID 163900131) has the molecular formula C18H17N3OS and a molecular weight of 323.42 g/mol. Its IUPAC name is (E)-3-(4-methylphenyl)-N-(3H-pyrazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-methylphenyl)-N-(3H-pyrazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide
PubChem CID163900131
Molecular FormulaC18H17N3OS
Molecular Weight323.42 g/mol
Exact Mass323.11
IUPAC Name(E)-3-(4-methylphenyl)-N-(3H-pyrazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)N(Cc2cccs2)C2=CN=NC2)cc1
InChIInChI=1S/C18H17N3OS/c1-14-4-6-15(7-5-14)8-9-18(22)21(16-11-19-20-12-16)13-17-3-2-10-23-17/h2-11H,12-13H2,1H3/b9-8+
InChIKeyQJCAFSRCYCITNN-CMDGGOBGSA-N
XLogP4.41
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-(4-methylphenyl)-N-(3H-pyrazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(4-methylphenyl)-N,N-bis(thiophen-2-ylmethyl)prop-2-enamide
CID 31837807
2-(4-methoxyphenoxy)-N-(3H-pyrazol-4-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 163476137
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 18224661
2-amino-N-(4-methylphenyl)-N-(thiophen-2-ylmethyl)acetamide
CID 39360719
3-(4-acetamidophenyl)-N-(2,4-difluorophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 76866308
N-ethyl-3-(4-methylphenyl)-N-phenylprop-2-enamide
CID 917661
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 67516260
3-(2,3-dihydro-1H-inden-5-yl)-N-ethyl-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 67516247
(E)-3-(4-methylphenyl)-N-phenyl-N-propylprop-2-enamide
CID 126607669
(E)-N-cyclopropyl-3-pyridin-3-yl-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 134004593
(E)-3-(1-phenylpyrazol-4-yl)-N,N-bis(thiophen-2-ylmethyl)prop-2-enamide
CID 31839809
(E)-N-ethyl-3-(4-ethyl-3-hydroxyphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 122664040

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methylphenyl)-N-(3H-pyrazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-methylphenyl)-N-(3H-pyrazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide (CID 163900131) is (E)-3-(4-methylphenyl)-N-(3H-pyrazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-methylphenyl)-N-(3H-pyrazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-methylphenyl)-N-(3H-pyrazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide is Cc1ccc(/C=C/C(=O)N(Cc2cccs2)C2=CN=NC2)cc1.
What is the InChIKey of (E)-3-(4-methylphenyl)-N-(3H-pyrazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide?
The InChIKey is QJCAFSRCYCITNN-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H17N3OS/c1-14-4-6-15(7-5-14)8-9-18(22)21(16-11-19-20-12-16)13-17-3-2-10-23-17/h2-11H,12-13H2,1H3/b9-8+.
What are the key properties of (E)-3-(4-methylphenyl)-N-(3H-pyrazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide?
(E)-3-(4-methylphenyl)-N-(3H-pyrazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide has a molecular weight of 323.42 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methylphenyl)-N-(3H-pyrazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 163900131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).