ethyl 5-[[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]-1-quinolin-2-ylpyrazole-4-carboxylate

C26H22N4O5 — CID 108769134

IUPACethyl 5-[[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]-1-quinolin-2-ylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc3ccccc3n2)c1NC(=O)/C=C\c1ccc2c(c1)OCCO2
InChIInChI=1S/C26H22N4O5/c1-2-33-26(32)19-16-27-30(23-11-9-18-5-3-4-6-20(18)28-23)25(19)29-24(31)12-8-17-7-10-21-22(15-17)35-14-13-34-21/h3-12,15-16H,2,13-14H2,1H3,(H,29,31)/b12-8-
InChIKeyDZOJSWASMNMFSV-WQLSENKSSA-N
MW470.49 g/mol
LogP4.02
Rot. Bonds6

About ethyl 5-[[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]-1-quinolin-2-ylpyrazole-4-carboxylate

ethyl 5-[[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]-1-quinolin-2-ylpyrazole-4-carboxylate (PubChem CID 108769134) has the molecular formula C26H22N4O5 and a molecular weight of 470.49 g/mol. Its IUPAC name is ethyl 5-[[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]-1-quinolin-2-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]-1-quinolin-2-ylpyrazole-4-carboxylate
PubChem CID108769134
Molecular FormulaC26H22N4O5
Molecular Weight470.49 g/mol
Exact Mass470.16
IUPAC Nameethyl 5-[[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]-1-quinolin-2-ylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc3ccccc3n2)c1NC(=O)/C=C\c1ccc2c(c1)OCCO2
InChIInChI=1S/C26H22N4O5/c1-2-33-26(32)19-16-27-30(23-11-9-18-5-3-4-6-20(18)28-23)25(19)29-24(31)12-8-17-7-10-21-22(15-17)35-14-13-34-21/h3-12,15-16H,2,13-14H2,1H3,(H,29,31)/b12-8-
InChIKeyDZOJSWASMNMFSV-WQLSENKSSA-N
XLogP4.02
TPSA104.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-(4-cyano-1-quinolin-2-ylpyrazol-5-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 108769375
ethyl 5-(butoxycarbonylamino)-1-quinolin-2-ylpyrazole-4-carboxylate
CID 108746956
ethyl 5-[(5-oxo-5-phenylpentanoyl)amino]-1-quinolin-2-ylpyrazole-4-carboxylate
CID 108746971
ethyl 5-[(5-methyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]-1-quinolin-2-ylpyrazole-4-carboxylate
CID 108746974
ethyl 1-phenyl-5-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]pyrazole-4-carboxylate
CID 108761416
[4-[(E)-3-[(4-cyano-1-quinolin-2-ylpyrazol-5-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 108769379
ethyl 5-(methoxycarbonylamino)-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate
CID 108747535
ethyl 5-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-1-methylpyrazole-4-carboxylate
CID 108761536
ethyl 5-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-1-methylpyrazole-4-carboxylate
CID 17444705
ethyl N-(4-cyano-1-quinolin-2-ylpyrazol-5-yl)carbamate
CID 108747257
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,6-dimethylphenyl)prop-2-enamide
CID 51145488
ethyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carboxylate
CID 108747056

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]-1-quinolin-2-ylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]-1-quinolin-2-ylpyrazole-4-carboxylate (CID 108769134) is ethyl 5-[[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]-1-quinolin-2-ylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]-1-quinolin-2-ylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]-1-quinolin-2-ylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc3ccccc3n2)c1NC(=O)/C=C\c1ccc2c(c1)OCCO2.
What is the InChIKey of ethyl 5-[[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]-1-quinolin-2-ylpyrazole-4-carboxylate?
The InChIKey is DZOJSWASMNMFSV-WQLSENKSSA-N. The full InChI is InChI=1S/C26H22N4O5/c1-2-33-26(32)19-16-27-30(23-11-9-18-5-3-4-6-20(18)28-23)25(19)29-24(31)12-8-17-7-10-21-22(15-17)35-14-13-34-21/h3-12,15-16H,2,13-14H2,1H3,(H,29,31)/b12-8-.
What are the key properties of ethyl 5-[[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]-1-quinolin-2-ylpyrazole-4-carboxylate?
ethyl 5-[[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]-1-quinolin-2-ylpyrazole-4-carboxylate has a molecular weight of 470.49 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]-1-quinolin-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 108769134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).