ethyl 2-[6-[[4-chloro-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-5-methylpyrazole-3-carboxylate

C21H19ClFN7O2 — CID 134440778

IUPACethyl 2-[6-[[4-chloro-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-5-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C)nn1-c1cc(Nc2nn(C)c(-c3ccc(F)cc3)c2Cl)ncn1
InChIInChI=1S/C21H19ClFN7O2/c1-4-32-21(31)15-9-12(2)27-30(15)17-10-16(24-11-25-17)26-20-18(22)19(29(3)28-20)13-5-7-14(23)8-6-13/h5-11H,4H2,1-3H3,(H,24,25,26,28)
InChIKeyDZOKHXPBVQWPJO-UHFFFAOYSA-N
MW455.88 g/mol
LogP4.08
Rot. Bonds6

About ethyl 2-[6-[[4-chloro-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-5-methylpyrazole-3-carboxylate

ethyl 2-[6-[[4-chloro-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-5-methylpyrazole-3-carboxylate (PubChem CID 134440778) has the molecular formula C21H19ClFN7O2 and a molecular weight of 455.88 g/mol. Its IUPAC name is ethyl 2-[6-[[4-chloro-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-5-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[6-[[4-chloro-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-5-methylpyrazole-3-carboxylate
PubChem CID134440778
Molecular FormulaC21H19ClFN7O2
Molecular Weight455.88 g/mol
Exact Mass455.13
IUPAC Nameethyl 2-[6-[[4-chloro-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-5-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C)nn1-c1cc(Nc2nn(C)c(-c3ccc(F)cc3)c2Cl)ncn1
InChIInChI=1S/C21H19ClFN7O2/c1-4-32-21(31)15-9-12(2)27-30(15)17-10-16(24-11-25-17)26-20-18(22)19(29(3)28-20)13-5-7-14(23)8-6-13/h5-11H,4H2,1-3H3,(H,24,25,26,28)
InChIKeyDZOKHXPBVQWPJO-UHFFFAOYSA-N
XLogP4.08
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.88
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[[4-chloro-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-5-methylpyrazole-3-carboxylate?
The IUPAC name of ethyl 2-[6-[[4-chloro-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-5-methylpyrazole-3-carboxylate (CID 134440778) is ethyl 2-[6-[[4-chloro-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-5-methylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 2-[6-[[4-chloro-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-5-methylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 2-[6-[[4-chloro-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-5-methylpyrazole-3-carboxylate is CCOC(=O)c1cc(C)nn1-c1cc(Nc2nn(C)c(-c3ccc(F)cc3)c2Cl)ncn1.
What is the InChIKey of ethyl 2-[6-[[4-chloro-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-5-methylpyrazole-3-carboxylate?
The InChIKey is DZOKHXPBVQWPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN7O2/c1-4-32-21(31)15-9-12(2)27-30(15)17-10-16(24-11-25-17)26-20-18(22)19(29(3)28-20)13-5-7-14(23)8-6-13/h5-11H,4H2,1-3H3,(H,24,25,26,28).
What are the key properties of ethyl 2-[6-[[4-chloro-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-5-methylpyrazole-3-carboxylate?
ethyl 2-[6-[[4-chloro-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-5-methylpyrazole-3-carboxylate has a molecular weight of 455.88 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[[4-chloro-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-5-methylpyrazole-3-carboxylate is sourced from PubChem (CID 134440778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).