N-(5-methyl-1H-pyrazol-3-yl)-3-(5-methylthiophen-2-yl)prop-2-enamide

C12H13N3OS — CID 77020045

IUPACN-(5-methyl-1H-pyrazol-3-yl)-3-(5-methylthiophen-2-yl)prop-2-enamide
SMILESCc1cc(NC(=O)C=Cc2ccc(C)s2)n[nH]1
InChIInChI=1S/C12H13N3OS/c1-8-7-11(15-14-8)13-12(16)6-5-10-4-3-9(2)17-10/h3-7H,1-2H3,(H2,13,14,15,16)
InChIKeyXXPPBHGYXNMWHJ-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.74
Rot. Bonds3

About N-(5-methyl-1H-pyrazol-3-yl)-3-(5-methylthiophen-2-yl)prop-2-enamide

N-(5-methyl-1H-pyrazol-3-yl)-3-(5-methylthiophen-2-yl)prop-2-enamide (PubChem CID 77020045) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is N-(5-methyl-1H-pyrazol-3-yl)-3-(5-methylthiophen-2-yl)prop-2-enamide.

Molecular Properties

Compound NameN-(5-methyl-1H-pyrazol-3-yl)-3-(5-methylthiophen-2-yl)prop-2-enamide
PubChem CID77020045
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC NameN-(5-methyl-1H-pyrazol-3-yl)-3-(5-methylthiophen-2-yl)prop-2-enamide
SMILESCc1cc(NC(=O)C=Cc2ccc(C)s2)n[nH]1
InChIInChI=1S/C12H13N3OS/c1-8-7-11(15-14-8)13-12(16)6-5-10-4-3-9(2)17-10/h3-7H,1-2H3,(H2,13,14,15,16)
InChIKeyXXPPBHGYXNMWHJ-UHFFFAOYSA-N
XLogP2.74
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(5-tert-butyl-1H-pyrazol-3-yl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 104619972
3-(2-methylphenyl)-N-(5-methyl-1H-pyrazol-3-yl)prop-2-enamide
CID 78952338
(E)-3-(4-chlorophenyl)-N-(5-methyl-1H-pyrazol-3-yl)prop-2-enamide
CID 55028215
3-(2,4-dimethylphenyl)-N-(5-methyl-1H-pyrazol-3-yl)prop-2-enamide
CID 78952320
(E)-N-(5-methyl-1H-pyrazol-3-yl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 63819721
(E)-N-(4-fluorophenyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 7789521
(E)-3-(2,5-dichlorophenyl)-N-(5-methyl-1H-pyrazol-3-yl)prop-2-enamide
CID 55260405
3-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]-1H-pyrazole-5-carboxylic acid
CID 77043269
(E)-3-(5-chlorothiophen-2-yl)-N-(5-propan-2-yl-1H-pyrazol-3-yl)prop-2-enamide
CID 104619908
(E)-3-(3,4-dimethoxyphenyl)-N-(5-methyl-1H-pyrazol-3-yl)prop-2-enamide
CID 2426610
(E)-3-(4-methoxy-2,6-dimethylphenyl)-N-(5-methyl-1H-pyrazol-3-yl)prop-2-enamide
CID 84552797
(E)-N-(3-chlorophenyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 7789534

Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1H-pyrazol-3-yl)-3-(5-methylthiophen-2-yl)prop-2-enamide?
The IUPAC name of N-(5-methyl-1H-pyrazol-3-yl)-3-(5-methylthiophen-2-yl)prop-2-enamide (CID 77020045) is N-(5-methyl-1H-pyrazol-3-yl)-3-(5-methylthiophen-2-yl)prop-2-enamide.
What is the SMILES notation for N-(5-methyl-1H-pyrazol-3-yl)-3-(5-methylthiophen-2-yl)prop-2-enamide?
The canonical SMILES for N-(5-methyl-1H-pyrazol-3-yl)-3-(5-methylthiophen-2-yl)prop-2-enamide is Cc1cc(NC(=O)C=Cc2ccc(C)s2)n[nH]1.
What is the InChIKey of N-(5-methyl-1H-pyrazol-3-yl)-3-(5-methylthiophen-2-yl)prop-2-enamide?
The InChIKey is XXPPBHGYXNMWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-8-7-11(15-14-8)13-12(16)6-5-10-4-3-9(2)17-10/h3-7H,1-2H3,(H2,13,14,15,16).
What are the key properties of N-(5-methyl-1H-pyrazol-3-yl)-3-(5-methylthiophen-2-yl)prop-2-enamide?
N-(5-methyl-1H-pyrazol-3-yl)-3-(5-methylthiophen-2-yl)prop-2-enamide has a molecular weight of 247.32 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-1H-pyrazol-3-yl)-3-(5-methylthiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 77020045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).