ethyl 3-[1,3-dimethyl-5-(5-methylindol-1-yl)pyrazol-4-yl]prop-2-enoate

C19H21N3O2 — CID 77197942

IUPACethyl 3-[1,3-dimethyl-5-(5-methylindol-1-yl)pyrazol-4-yl]prop-2-enoate
SMILESCCOC(=O)C=Cc1c(C)nn(C)c1-n1ccc2cc(C)ccc21
InChIInChI=1S/C19H21N3O2/c1-5-24-18(23)9-7-16-14(3)20-21(4)19(16)22-11-10-15-12-13(2)6-8-17(15)22/h6-12H,5H2,1-4H3
InChIKeyJJWJBYLGBLUGHS-UHFFFAOYSA-N
MW323.40 g/mol
LogP3.56
Rot. Bonds4

About ethyl 3-[1,3-dimethyl-5-(5-methylindol-1-yl)pyrazol-4-yl]prop-2-enoate

ethyl 3-[1,3-dimethyl-5-(5-methylindol-1-yl)pyrazol-4-yl]prop-2-enoate (PubChem CID 77197942) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is ethyl 3-[1,3-dimethyl-5-(5-methylindol-1-yl)pyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[1,3-dimethyl-5-(5-methylindol-1-yl)pyrazol-4-yl]prop-2-enoate
PubChem CID77197942
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Nameethyl 3-[1,3-dimethyl-5-(5-methylindol-1-yl)pyrazol-4-yl]prop-2-enoate
SMILESCCOC(=O)C=Cc1c(C)nn(C)c1-n1ccc2cc(C)ccc21
InChIInChI=1S/C19H21N3O2/c1-5-24-18(23)9-7-16-14(3)20-21(4)19(16)22-11-10-15-12-13(2)6-8-17(15)22/h6-12H,5H2,1-4H3
InChIKeyJJWJBYLGBLUGHS-UHFFFAOYSA-N
XLogP3.56
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-[1,3-dimethyl-5-[6-(2-oxopropoxy)indol-1-yl]pyrazol-4-yl]prop-2-enoate
CID 66858645
ethyl (E)-3-[1,3-dimethyl-5-(6-phenylmethoxyindol-1-yl)pyrazol-4-yl]prop-2-enoate
CID 66860637
ethyl (E)-3-[3-cyclopropyl-5-(5-fluoroindol-1-yl)-1-methylpyrazol-4-yl]prop-2-enoate
CID 66860633
butylsulfamoyl 3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoate
CID 91116542
3-[5-(5-cyanoindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 66859111
3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide
CID 66861089
butyl N-[3-[5-(5-cyanoindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoyl]sulfamate
CID 91208465
3-[5-(5-cyanoindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide
CID 66860461
potassium;(E)-3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enal;hydride
CID 173137136
3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-cyclopropylsulfonylprop-2-enamide
CID 66859570
(E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-[1-(2-hydroxy-4-methylphenyl)prop-2-enylsulfonyl]prop-2-enamide
CID 175263246
[2-(2,4-dimethylphenyl)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792732

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1,3-dimethyl-5-(5-methylindol-1-yl)pyrazol-4-yl]prop-2-enoate?
The IUPAC name of ethyl 3-[1,3-dimethyl-5-(5-methylindol-1-yl)pyrazol-4-yl]prop-2-enoate (CID 77197942) is ethyl 3-[1,3-dimethyl-5-(5-methylindol-1-yl)pyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[1,3-dimethyl-5-(5-methylindol-1-yl)pyrazol-4-yl]prop-2-enoate?
The canonical SMILES for ethyl 3-[1,3-dimethyl-5-(5-methylindol-1-yl)pyrazol-4-yl]prop-2-enoate is CCOC(=O)C=Cc1c(C)nn(C)c1-n1ccc2cc(C)ccc21.
What is the InChIKey of ethyl 3-[1,3-dimethyl-5-(5-methylindol-1-yl)pyrazol-4-yl]prop-2-enoate?
The InChIKey is JJWJBYLGBLUGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-5-24-18(23)9-7-16-14(3)20-21(4)19(16)22-11-10-15-12-13(2)6-8-17(15)22/h6-12H,5H2,1-4H3.
What are the key properties of ethyl 3-[1,3-dimethyl-5-(5-methylindol-1-yl)pyrazol-4-yl]prop-2-enoate?
ethyl 3-[1,3-dimethyl-5-(5-methylindol-1-yl)pyrazol-4-yl]prop-2-enoate has a molecular weight of 323.40 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1,3-dimethyl-5-(5-methylindol-1-yl)pyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 77197942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).