ethyl 5-[[(E)-but-2-enoyl]amino]-1-(8-methoxy-4-methylquinolin-2-yl)pyrazole-4-carboxylate

C21H22N4O4 — CID 108769033

IUPACethyl 5-[[(E)-but-2-enoyl]amino]-1-(8-methoxy-4-methylquinolin-2-yl)pyrazole-4-carboxylate
SMILESC/C=C/C(=O)Nc1c(C(=O)OCC)cnn1-c1cc(C)c2cccc(OC)c2n1
InChIInChI=1S/C21H22N4O4/c1-5-8-18(26)24-20-15(21(27)29-6-2)12-22-25(20)17-11-13(3)14-9-7-10-16(28-4)19(14)23-17/h5,7-12H,6H2,1-4H3,(H,24,26)/b8-5+
InChIKeyIGYAWHVBCFDCIU-VMPITWQZSA-N
MW394.43 g/mol
LogP3.43
Rot. Bonds6

About ethyl 5-[[(E)-but-2-enoyl]amino]-1-(8-methoxy-4-methylquinolin-2-yl)pyrazole-4-carboxylate

ethyl 5-[[(E)-but-2-enoyl]amino]-1-(8-methoxy-4-methylquinolin-2-yl)pyrazole-4-carboxylate (PubChem CID 108769033) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is ethyl 5-[[(E)-but-2-enoyl]amino]-1-(8-methoxy-4-methylquinolin-2-yl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[(E)-but-2-enoyl]amino]-1-(8-methoxy-4-methylquinolin-2-yl)pyrazole-4-carboxylate
PubChem CID108769033
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Nameethyl 5-[[(E)-but-2-enoyl]amino]-1-(8-methoxy-4-methylquinolin-2-yl)pyrazole-4-carboxylate
SMILESC/C=C/C(=O)Nc1c(C(=O)OCC)cnn1-c1cc(C)c2cccc(OC)c2n1
InChIInChI=1S/C21H22N4O4/c1-5-8-18(26)24-20-15(21(27)29-6-2)12-22-25(20)17-11-13(3)14-9-7-10-16(28-4)19(14)23-17/h5,7-12H,6H2,1-4H3,(H,24,26)/b8-5+
InChIKeyIGYAWHVBCFDCIU-VMPITWQZSA-N
XLogP3.43
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-[(4-fluorophenyl)sulfonylamino]-1-(8-methoxy-4-methylquinolin-2-yl)pyrazole-4-carboxylate
CID 108783937
ethyl 5-(2-bromopropanoylamino)-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carboxylate
CID 108769166
ethyl 1-(4,8-dimethylquinolin-2-yl)-5-[(2-naphthalen-1-ylacetyl)amino]pyrazole-4-carboxylate
CID 108747051
ethyl 5-(methoxycarbonylamino)-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate
CID 108747535
ethyl 5-[[4-(2-methoxyphenyl)-4-oxobutanoyl]amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate
CID 108747561
ethyl 1-(4,8-dimethylquinolin-2-yl)-5-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]pyrazole-4-carboxylate
CID 108747026
ethyl 5-(ethoxycarbonylamino)-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate
CID 108747141
ethyl 1-phenyl-5-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]pyrazole-4-carboxylate
CID 108761416
ethyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carboxylate
CID 108747056
ethyl 5-[(2-methoxyacetyl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate
CID 108747156
ethyl 1-(4-methylquinolin-2-yl)-5-[[2-(2-prop-2-enoxyphenoxy)acetyl]amino]pyrazole-4-carboxylate
CID 108769638
ethyl 5-(2-bromobutanoylamino)-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate
CID 108747531

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[(E)-but-2-enoyl]amino]-1-(8-methoxy-4-methylquinolin-2-yl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[[(E)-but-2-enoyl]amino]-1-(8-methoxy-4-methylquinolin-2-yl)pyrazole-4-carboxylate (CID 108769033) is ethyl 5-[[(E)-but-2-enoyl]amino]-1-(8-methoxy-4-methylquinolin-2-yl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[(E)-but-2-enoyl]amino]-1-(8-methoxy-4-methylquinolin-2-yl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[(E)-but-2-enoyl]amino]-1-(8-methoxy-4-methylquinolin-2-yl)pyrazole-4-carboxylate is C/C=C/C(=O)Nc1c(C(=O)OCC)cnn1-c1cc(C)c2cccc(OC)c2n1.
What is the InChIKey of ethyl 5-[[(E)-but-2-enoyl]amino]-1-(8-methoxy-4-methylquinolin-2-yl)pyrazole-4-carboxylate?
The InChIKey is IGYAWHVBCFDCIU-VMPITWQZSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-5-8-18(26)24-20-15(21(27)29-6-2)12-22-25(20)17-11-13(3)14-9-7-10-16(28-4)19(14)23-17/h5,7-12H,6H2,1-4H3,(H,24,26)/b8-5+.
What are the key properties of ethyl 5-[[(E)-but-2-enoyl]amino]-1-(8-methoxy-4-methylquinolin-2-yl)pyrazole-4-carboxylate?
ethyl 5-[[(E)-but-2-enoyl]amino]-1-(8-methoxy-4-methylquinolin-2-yl)pyrazole-4-carboxylate has a molecular weight of 394.43 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[(E)-but-2-enoyl]amino]-1-(8-methoxy-4-methylquinolin-2-yl)pyrazole-4-carboxylate is sourced from PubChem (CID 108769033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).