ethyl 5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate

C21H19ClN6O2 — CID 108779349

IUPACethyl 5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cc(C)c3ccccc3n2)c1Nc1cc(Cl)nc(C)n1
InChIInChI=1S/C21H19ClN6O2/c1-4-30-21(29)15-11-23-28(20(15)27-18-10-17(22)24-13(3)25-18)19-9-12(2)14-7-5-6-8-16(14)26-19/h5-11H,4H2,1-3H3,(H,24,25,27)
InChIKeyWUPBMFOECLMOSE-UHFFFAOYSA-N
MW422.88 g/mol
LogP4.40
Rot. Bonds5

About ethyl 5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate

ethyl 5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate (PubChem CID 108779349) has the molecular formula C21H19ClN6O2 and a molecular weight of 422.88 g/mol. Its IUPAC name is ethyl 5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate
PubChem CID108779349
Molecular FormulaC21H19ClN6O2
Molecular Weight422.88 g/mol
Exact Mass422.13
IUPAC Nameethyl 5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cc(C)c3ccccc3n2)c1Nc1cc(Cl)nc(C)n1
InChIInChI=1S/C21H19ClN6O2/c1-4-30-21(29)15-11-23-28(20(15)27-18-10-17(22)24-13(3)25-18)19-9-12(2)14-7-5-6-8-16(14)26-19/h5-11H,4H2,1-3H3,(H,24,25,27)
InChIKeyWUPBMFOECLMOSE-UHFFFAOYSA-N
XLogP4.40
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.88
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate with MolForge

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Related Compounds

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-(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-amino-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate
CID 732237
ethyl 5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1-methylpyrazole-4-carboxylate
CID 108775899
ethyl 5-[(3-chloroquinoxalin-2-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate
CID 108779092
ethyl 5-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate
CID 108769602
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 5-[[4-(2-methoxyphenyl)-4-oxobutanoyl]amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate
CID 108747561
ethyl 1-(4-methylquinolin-2-yl)-5-[[2-(2-prop-2-enoxyphenoxy)acetyl]amino]pyrazole-4-carboxylate
CID 108769638

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate (CID 108779349) is ethyl 5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cc(C)c3ccccc3n2)c1Nc1cc(Cl)nc(C)n1.
What is the InChIKey of ethyl 5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate?
The InChIKey is WUPBMFOECLMOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6O2/c1-4-30-21(29)15-11-23-28(20(15)27-18-10-17(22)24-13(3)25-18)19-9-12(2)14-7-5-6-8-16(14)26-19/h5-11H,4H2,1-3H3,(H,24,25,27).
What are the key properties of ethyl 5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate?
ethyl 5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate has a molecular weight of 422.88 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate is sourced from PubChem (CID 108779349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).