ethyl 4-chloro-1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate

C23H23ClFN7O2 — CID 134440056

IUPACethyl 4-chloro-1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1c(Cl)c(C)nn1-c1cc(Nc2nn(C)c(-c3ccc(F)cc3)c2CC)ncn1
InChIInChI=1S/C23H23ClFN7O2/c1-5-16-20(14-7-9-15(25)10-8-14)31(4)30-22(16)28-17-11-18(27-12-26-17)32-21(23(33)34-6-2)19(24)13(3)29-32/h7-12H,5-6H2,1-4H3,(H,26,27,28,30)
InChIKeyOWNCLQUFWINPRP-UHFFFAOYSA-N
MW483.94 g/mol
LogP4.65
Rot. Bonds7

About ethyl 4-chloro-1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate

ethyl 4-chloro-1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate (PubChem CID 134440056) has the molecular formula C23H23ClFN7O2 and a molecular weight of 483.94 g/mol. Its IUPAC name is ethyl 4-chloro-1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate
PubChem CID134440056
Molecular FormulaC23H23ClFN7O2
Molecular Weight483.94 g/mol
Exact Mass483.16
IUPAC Nameethyl 4-chloro-1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1c(Cl)c(C)nn1-c1cc(Nc2nn(C)c(-c3ccc(F)cc3)c2CC)ncn1
InChIInChI=1S/C23H23ClFN7O2/c1-5-16-20(14-7-9-15(25)10-8-14)31(4)30-22(16)28-17-11-18(27-12-26-17)32-21(23(33)34-6-2)19(24)13(3)29-32/h7-12H,5-6H2,1-4H3,(H,26,27,28,30)
InChIKeyOWNCLQUFWINPRP-UHFFFAOYSA-N
XLogP4.65
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.94
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate?
The IUPAC name of ethyl 4-chloro-1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate (CID 134440056) is ethyl 4-chloro-1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-chloro-1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-chloro-1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate is CCOC(=O)c1c(Cl)c(C)nn1-c1cc(Nc2nn(C)c(-c3ccc(F)cc3)c2CC)ncn1.
What is the InChIKey of ethyl 4-chloro-1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate?
The InChIKey is OWNCLQUFWINPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN7O2/c1-5-16-20(14-7-9-15(25)10-8-14)31(4)30-22(16)28-17-11-18(27-12-26-17)32-21(23(33)34-6-2)19(24)13(3)29-32/h7-12H,5-6H2,1-4H3,(H,26,27,28,30).
What are the key properties of ethyl 4-chloro-1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate?
ethyl 4-chloro-1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate has a molecular weight of 483.94 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate is sourced from PubChem (CID 134440056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).