ethyl 5-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate

C26H25ClN4O4 — CID 108769602

IUPACethyl 5-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cc(C)c3ccccc3n2)c1NC(=O)C(C)(C)Oc1ccc(Cl)cc1
InChIInChI=1S/C26H25ClN4O4/c1-5-34-24(32)20-15-28-31(22-14-16(2)19-8-6-7-9-21(19)29-22)23(20)30-25(33)26(3,4)35-18-12-10-17(27)11-13-18/h6-15H,5H2,1-4H3,(H,30,33)
InChIKeyZYCFEGZBIQDVLP-UHFFFAOYSA-N
MW492.96 g/mol
LogP5.36
Rot. Bonds7

About ethyl 5-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate

ethyl 5-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate (PubChem CID 108769602) has the molecular formula C26H25ClN4O4 and a molecular weight of 492.96 g/mol. Its IUPAC name is ethyl 5-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate
PubChem CID108769602
Molecular FormulaC26H25ClN4O4
Molecular Weight492.96 g/mol
Exact Mass492.16
IUPAC Nameethyl 5-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cc(C)c3ccccc3n2)c1NC(=O)C(C)(C)Oc1ccc(Cl)cc1
InChIInChI=1S/C26H25ClN4O4/c1-5-34-24(32)20-15-28-31(22-14-16(2)19-8-6-7-9-21(19)29-22)23(20)30-25(33)26(3,4)35-18-12-10-17(27)11-13-18/h6-15H,5H2,1-4H3,(H,30,33)
InChIKeyZYCFEGZBIQDVLP-UHFFFAOYSA-N
XLogP5.36
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.96
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-(methoxycarbonylamino)-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate
CID 108747535
ethyl 5-(2-bromobutanoylamino)-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate
CID 108747531
ethyl 5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate
CID 108779349
ethyl 5-[[4-(2-methoxyphenyl)-4-oxobutanoyl]amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate
CID 108747561
ethyl 5-amino-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate
CID 732237
ethyl 5-[[4-(4-fluoroanilino)-4-oxobutanoyl]amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate
CID 108769619
ethyl 5-[[2-(2,4-dimethylphenoxy)acetyl]amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate
CID 108769614
ethyl 5-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate
CID 108747543
ethyl 1-(4-methylquinolin-2-yl)-5-[[2-(2-prop-2-enoxyphenoxy)acetyl]amino]pyrazole-4-carboxylate
CID 108769638
ethyl 5-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate
CID 108801722
ethyl 5-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate
CID 108779341
ethyl 5-[(3-chloroquinoxalin-2-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate
CID 108779092

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate (CID 108769602) is ethyl 5-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cc(C)c3ccccc3n2)c1NC(=O)C(C)(C)Oc1ccc(Cl)cc1.
What is the InChIKey of ethyl 5-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate?
The InChIKey is ZYCFEGZBIQDVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O4/c1-5-34-24(32)20-15-28-31(22-14-16(2)19-8-6-7-9-21(19)29-22)23(20)30-25(33)26(3,4)35-18-12-10-17(27)11-13-18/h6-15H,5H2,1-4H3,(H,30,33).
What are the key properties of ethyl 5-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate?
ethyl 5-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate has a molecular weight of 492.96 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate is sourced from PubChem (CID 108769602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).