ethyl 3,5-dimethyl-1-[6-[(4-methyl-5-phenyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]pyrazole-4-carboxylate

C22H23N7O2 — CID 134439942

IUPACethyl 3,5-dimethyl-1-[6-[(4-methyl-5-phenyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2cc(Nc3n[nH]c(-c4ccccc4)c3C)ncn2)c1C
InChIInChI=1S/C22H23N7O2/c1-5-31-22(30)19-14(3)28-29(15(19)4)18-11-17(23-12-24-18)25-21-13(2)20(26-27-21)16-9-7-6-8-10-16/h6-12H,5H2,1-4H3,(H2,23,24,25,26,27)
InChIKeyQKTYIMVZUISNHN-UHFFFAOYSA-N
MW417.47 g/mol
LogP3.90
Rot. Bonds6

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

ethyl 3,5-dimethyl-1-[6-[(4-methyl-5-phenyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]pyrazole-4-carboxylate (PubChem CID 134439942) has the molecular formula C22H23N7O2 and a molecular weight of 417.47 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-1-[6-[(4-methyl-5-phenyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-1-[6-[(4-methyl-5-phenyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]pyrazole-4-carboxylate
PubChem CID134439942
Molecular FormulaC22H23N7O2
Molecular Weight417.47 g/mol
Exact Mass417.19
IUPAC Nameethyl 3,5-dimethyl-1-[6-[(4-methyl-5-phenyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2cc(Nc3n[nH]c(-c4ccccc4)c3C)ncn2)c1C
InChIInChI=1S/C22H23N7O2/c1-5-31-22(30)19-14(3)28-29(15(19)4)18-11-17(23-12-24-18)25-21-13(2)20(26-27-21)16-9-7-6-8-10-16/h6-12H,5H2,1-4H3,(H2,23,24,25,26,27)
InChIKeyQKTYIMVZUISNHN-UHFFFAOYSA-N
XLogP3.90
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-1-[6-[(4-methyl-5-phenyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 3,5-dimethyl-1-[6-[(4-methyl-5-phenyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]pyrazole-4-carboxylate (CID 134439942) is ethyl 3,5-dimethyl-1-[6-[(4-methyl-5-phenyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3,5-dimethyl-1-[6-[(4-methyl-5-phenyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3,5-dimethyl-1-[6-[(4-methyl-5-phenyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]pyrazole-4-carboxylate is CCOC(=O)c1c(C)nn(-c2cc(Nc3n[nH]c(-c4ccccc4)c3C)ncn2)c1C.
What is the InChIKey of ethyl 3,5-dimethyl-1-[6-[(4-methyl-5-phenyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]pyrazole-4-carboxylate?
The InChIKey is QKTYIMVZUISNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O2/c1-5-31-22(30)19-14(3)28-29(15(19)4)18-11-17(23-12-24-18)25-21-13(2)20(26-27-21)16-9-7-6-8-10-16/h6-12H,5H2,1-4H3,(H2,23,24,25,26,27).
What are the key properties of ethyl 3,5-dimethyl-1-[6-[(4-methyl-5-phenyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]pyrazole-4-carboxylate?
ethyl 3,5-dimethyl-1-[6-[(4-methyl-5-phenyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]pyrazole-4-carboxylate has a molecular weight of 417.47 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dimethyl-1-[6-[(4-methyl-5-phenyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 134439942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).