ethyl 5-(ethoxycarbonylamino)-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate

C21H24N4O4 — CID 108747141

IUPACethyl 5-(ethoxycarbonylamino)-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)Nc1c(C(=O)OCC)cnn1-c1cc(C)c2cc(C)cc(C)c2n1
InChIInChI=1S/C21H24N4O4/c1-6-28-20(26)16-11-22-25(19(16)24-21(27)29-7-2)17-10-13(4)15-9-12(3)8-14(5)18(15)23-17/h8-11H,6-7H2,1-5H3,(H,24,27)
InChIKeyVGVTZQDIPGSLNU-UHFFFAOYSA-N
MW396.45 g/mol
LogP4.09
Rot. Bonds5

About ethyl 5-(ethoxycarbonylamino)-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate

ethyl 5-(ethoxycarbonylamino)-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate (PubChem CID 108747141) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is ethyl 5-(ethoxycarbonylamino)-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(ethoxycarbonylamino)-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate
PubChem CID108747141
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Nameethyl 5-(ethoxycarbonylamino)-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)Nc1c(C(=O)OCC)cnn1-c1cc(C)c2cc(C)cc(C)c2n1
InChIInChI=1S/C21H24N4O4/c1-6-28-20(26)16-11-22-25(19(16)24-21(27)29-7-2)17-10-13(4)15-9-12(3)8-14(5)18(15)23-17/h8-11H,6-7H2,1-5H3,(H,24,27)
InChIKeyVGVTZQDIPGSLNU-UHFFFAOYSA-N
XLogP4.09
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-[(2-methoxyacetyl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate
CID 108747156
ethyl 5-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate
CID 108747152
ethyl 5-[(2,5-difluorobenzoyl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate
CID 108747167
ethyl 5-[(2-acetamidopyridine-4-carbonyl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate
CID 108747160
ethyl 5-[(3-chloroquinoxalin-2-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate
CID 108779092
ethyl 5-[(5-chloro-1,3-benzoxazol-2-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate
CID 108779078
ethyl 5-[(6-ethyl-1,3-benzothiazol-2-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate
CID 108779076
ethyl 5-(methoxycarbonylamino)-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate
CID 108747535
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-[[2-(2,4-dimethylphenoxy)acetyl]amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate
CID 108769614
ethyl 5-[[(E)-but-2-enoyl]amino]-1-(8-methoxy-4-methylquinolin-2-yl)pyrazole-4-carboxylate
CID 108769033

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(ethoxycarbonylamino)-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(ethoxycarbonylamino)-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate (CID 108747141) is ethyl 5-(ethoxycarbonylamino)-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(ethoxycarbonylamino)-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(ethoxycarbonylamino)-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate is CCOC(=O)Nc1c(C(=O)OCC)cnn1-c1cc(C)c2cc(C)cc(C)c2n1.
What is the InChIKey of ethyl 5-(ethoxycarbonylamino)-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate?
The InChIKey is VGVTZQDIPGSLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-6-28-20(26)16-11-22-25(19(16)24-21(27)29-7-2)17-10-13(4)15-9-12(3)8-14(5)18(15)23-17/h8-11H,6-7H2,1-5H3,(H,24,27).
What are the key properties of ethyl 5-(ethoxycarbonylamino)-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate?
ethyl 5-(ethoxycarbonylamino)-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate has a molecular weight of 396.45 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(ethoxycarbonylamino)-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate is sourced from PubChem (CID 108747141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).