ethyl 1-[6-[[3-(4-chlorophenyl)-1,4-dimethylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate

C23H24ClN7O2 — CID 142754111

IUPACethyl 1-[6-[[3-(4-chlorophenyl)-1,4-dimethylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2cc(Nc3c(C)c(-c4ccc(Cl)cc4)nn3C)ncn2)c1C
InChIInChI=1S/C23H24ClN7O2/c1-6-33-23(32)20-14(3)28-31(15(20)4)19-11-18(25-12-26-19)27-22-13(2)21(29-30(22)5)16-7-9-17(24)10-8-16/h7-12H,6H2,1-5H3,(H,25,26,27)
InChIKeyGJSKKQGOOQXGIG-UHFFFAOYSA-N
MW465.95 g/mol
LogP4.56
Rot. Bonds6

About ethyl 1-[6-[[3-(4-chlorophenyl)-1,4-dimethylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate

ethyl 1-[6-[[3-(4-chlorophenyl)-1,4-dimethylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate (PubChem CID 142754111) has the molecular formula C23H24ClN7O2 and a molecular weight of 465.95 g/mol. Its IUPAC name is ethyl 1-[6-[[3-(4-chlorophenyl)-1,4-dimethylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-[[3-(4-chlorophenyl)-1,4-dimethylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate
PubChem CID142754111
Molecular FormulaC23H24ClN7O2
Molecular Weight465.95 g/mol
Exact Mass465.17
IUPAC Nameethyl 1-[6-[[3-(4-chlorophenyl)-1,4-dimethylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2cc(Nc3c(C)c(-c4ccc(Cl)cc4)nn3C)ncn2)c1C
InChIInChI=1S/C23H24ClN7O2/c1-6-33-23(32)20-14(3)28-31(15(20)4)19-11-18(25-12-26-19)27-22-13(2)21(29-30(22)5)16-7-9-17(24)10-8-16/h7-12H,6H2,1-5H3,(H,25,26,27)
InChIKeyGJSKKQGOOQXGIG-UHFFFAOYSA-N
XLogP4.56
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.95
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-[[3-(4-chlorophenyl)-1,4-dimethylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[6-[[3-(4-chlorophenyl)-1,4-dimethylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate (CID 142754111) is ethyl 1-[6-[[3-(4-chlorophenyl)-1,4-dimethylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-[[3-(4-chlorophenyl)-1,4-dimethylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[6-[[3-(4-chlorophenyl)-1,4-dimethylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate is CCOC(=O)c1c(C)nn(-c2cc(Nc3c(C)c(-c4ccc(Cl)cc4)nn3C)ncn2)c1C.
What is the InChIKey of ethyl 1-[6-[[3-(4-chlorophenyl)-1,4-dimethylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?
The InChIKey is GJSKKQGOOQXGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN7O2/c1-6-33-23(32)20-14(3)28-31(15(20)4)19-11-18(25-12-26-19)27-22-13(2)21(29-30(22)5)16-7-9-17(24)10-8-16/h7-12H,6H2,1-5H3,(H,25,26,27).
What are the key properties of ethyl 1-[6-[[3-(4-chlorophenyl)-1,4-dimethylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?
ethyl 1-[6-[[3-(4-chlorophenyl)-1,4-dimethylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate has a molecular weight of 465.95 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-[[3-(4-chlorophenyl)-1,4-dimethylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 142754111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).