ethyl 1-[6-[(4-chloro-1-methyl-5-phenylpyrazol-3-yl)amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate

C22H22ClN7O2 — CID 134440666

IUPACethyl 1-[6-[(4-chloro-1-methyl-5-phenylpyrazol-3-yl)amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2cc(Nc3nn(C)c(-c4ccccc4)c3Cl)ncn2)c1C
InChIInChI=1S/C22H22ClN7O2/c1-5-32-22(31)18-13(2)27-30(14(18)3)17-11-16(24-12-25-17)26-21-19(23)20(29(4)28-21)15-9-7-6-8-10-15/h6-12H,5H2,1-4H3,(H,24,25,26,28)
InChIKeyNOWVVWVOFBKLLD-UHFFFAOYSA-N
MW451.92 g/mol
LogP4.25
Rot. Bonds6

About ethyl 1-[6-[(4-chloro-1-methyl-5-phenylpyrazol-3-yl)amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate

ethyl 1-[6-[(4-chloro-1-methyl-5-phenylpyrazol-3-yl)amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate (PubChem CID 134440666) has the molecular formula C22H22ClN7O2 and a molecular weight of 451.92 g/mol. Its IUPAC name is ethyl 1-[6-[(4-chloro-1-methyl-5-phenylpyrazol-3-yl)amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-[(4-chloro-1-methyl-5-phenylpyrazol-3-yl)amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate
PubChem CID134440666
Molecular FormulaC22H22ClN7O2
Molecular Weight451.92 g/mol
Exact Mass451.15
IUPAC Nameethyl 1-[6-[(4-chloro-1-methyl-5-phenylpyrazol-3-yl)amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2cc(Nc3nn(C)c(-c4ccccc4)c3Cl)ncn2)c1C
InChIInChI=1S/C22H22ClN7O2/c1-5-32-22(31)18-13(2)27-30(14(18)3)17-11-16(24-12-25-17)26-21-19(23)20(29(4)28-21)15-9-7-6-8-10-15/h6-12H,5H2,1-4H3,(H,24,25,26,28)
InChIKeyNOWVVWVOFBKLLD-UHFFFAOYSA-N
XLogP4.25
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.92
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-[(4-chloro-1-methyl-5-phenylpyrazol-3-yl)amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[6-[(4-chloro-1-methyl-5-phenylpyrazol-3-yl)amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate (CID 134440666) is ethyl 1-[6-[(4-chloro-1-methyl-5-phenylpyrazol-3-yl)amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-[(4-chloro-1-methyl-5-phenylpyrazol-3-yl)amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[6-[(4-chloro-1-methyl-5-phenylpyrazol-3-yl)amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate is CCOC(=O)c1c(C)nn(-c2cc(Nc3nn(C)c(-c4ccccc4)c3Cl)ncn2)c1C.
What is the InChIKey of ethyl 1-[6-[(4-chloro-1-methyl-5-phenylpyrazol-3-yl)amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?
The InChIKey is NOWVVWVOFBKLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN7O2/c1-5-32-22(31)18-13(2)27-30(14(18)3)17-11-16(24-12-25-17)26-21-19(23)20(29(4)28-21)15-9-7-6-8-10-15/h6-12H,5H2,1-4H3,(H,24,25,26,28).
What are the key properties of ethyl 1-[6-[(4-chloro-1-methyl-5-phenylpyrazol-3-yl)amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?
ethyl 1-[6-[(4-chloro-1-methyl-5-phenylpyrazol-3-yl)amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate has a molecular weight of 451.92 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-[(4-chloro-1-methyl-5-phenylpyrazol-3-yl)amino]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 134440666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).