ethyl 1-[6-[[1,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate

C24H24F3N7O2 — CID 134440875

IUPACethyl 1-[6-[[1,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2cc(Nc3c(C)c(-c4ccc(C(F)(F)F)cc4)nn3C)ncn2)c1C
InChIInChI=1S/C24H24F3N7O2/c1-6-36-23(35)20-14(3)31-34(15(20)4)19-11-18(28-12-29-19)30-22-13(2)21(32-33(22)5)16-7-9-17(10-8-16)24(25,26)27/h7-12H,6H2,1-5H3,(H,28,29,30)
InChIKeyXRCUNDTYPOTMKR-UHFFFAOYSA-N
MW499.50 g/mol
LogP4.93
Rot. Bonds6

About ethyl 1-[6-[[1,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate

ethyl 1-[6-[[1,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate (PubChem CID 134440875) has the molecular formula C24H24F3N7O2 and a molecular weight of 499.50 g/mol. Its IUPAC name is ethyl 1-[6-[[1,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-[[1,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate
PubChem CID134440875
Molecular FormulaC24H24F3N7O2
Molecular Weight499.50 g/mol
Exact Mass499.19
IUPAC Nameethyl 1-[6-[[1,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2cc(Nc3c(C)c(-c4ccc(C(F)(F)F)cc4)nn3C)ncn2)c1C
InChIInChI=1S/C24H24F3N7O2/c1-6-36-23(35)20-14(3)31-34(15(20)4)19-11-18(28-12-29-19)30-22-13(2)21(32-33(22)5)16-7-9-17(10-8-16)24(25,26)27/h7-12H,6H2,1-5H3,(H,28,29,30)
InChIKeyXRCUNDTYPOTMKR-UHFFFAOYSA-N
XLogP4.93
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.50
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-[[1,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[6-[[1,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate (CID 134440875) is ethyl 1-[6-[[1,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-[[1,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[6-[[1,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate is CCOC(=O)c1c(C)nn(-c2cc(Nc3c(C)c(-c4ccc(C(F)(F)F)cc4)nn3C)ncn2)c1C.
What is the InChIKey of ethyl 1-[6-[[1,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?
The InChIKey is XRCUNDTYPOTMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N7O2/c1-6-36-23(35)20-14(3)31-34(15(20)4)19-11-18(28-12-29-19)30-22-13(2)21(32-33(22)5)16-7-9-17(10-8-16)24(25,26)27/h7-12H,6H2,1-5H3,(H,28,29,30).
What are the key properties of ethyl 1-[6-[[1,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?
ethyl 1-[6-[[1,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate has a molecular weight of 499.50 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-[[1,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 134440875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).