5-amino-3-ethyl-1-(6-phenoxy-2-phenylpyrimidin-4-yl)pyrazole-4-carbonitrile

C22H18N6O — CID 985501

IUPAC5-amino-3-ethyl-1-(6-phenoxy-2-phenylpyrimidin-4-yl)pyrazole-4-carbonitrile
SMILESCCc1nn(-c2cc(Oc3ccccc3)nc(-c3ccccc3)n2)c(N)c1C#N
InChIInChI=1S/C22H18N6O/c1-2-18-17(14-23)21(24)28(27-18)19-13-20(29-16-11-7-4-8-12-16)26-22(25-19)15-9-5-3-6-10-15/h3-13H,2,24H2,1H3
InChIKeyCJDUSKDZAJQDLX-UHFFFAOYSA-N
MW382.43 g/mol
LogP4.14
Rot. Bonds5

About 5-amino-3-ethyl-1-(6-phenoxy-2-phenylpyrimidin-4-yl)pyrazole-4-carbonitrile

5-amino-3-ethyl-1-(6-phenoxy-2-phenylpyrimidin-4-yl)pyrazole-4-carbonitrile (PubChem CID 985501) has the molecular formula C22H18N6O and a molecular weight of 382.43 g/mol. Its IUPAC name is 5-amino-3-ethyl-1-(6-phenoxy-2-phenylpyrimidin-4-yl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-ethyl-1-(6-phenoxy-2-phenylpyrimidin-4-yl)pyrazole-4-carbonitrile
PubChem CID985501
Molecular FormulaC22H18N6O
Molecular Weight382.43 g/mol
Exact Mass382.15
IUPAC Name5-amino-3-ethyl-1-(6-phenoxy-2-phenylpyrimidin-4-yl)pyrazole-4-carbonitrile
SMILESCCc1nn(-c2cc(Oc3ccccc3)nc(-c3ccccc3)n2)c(N)c1C#N
InChIInChI=1S/C22H18N6O/c1-2-18-17(14-23)21(24)28(27-18)19-13-20(29-16-11-7-4-8-12-16)26-22(25-19)15-9-5-3-6-10-15/h3-13H,2,24H2,1H3
InChIKeyCJDUSKDZAJQDLX-UHFFFAOYSA-N
XLogP4.14
TPSA102.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-ethyl-1-(6-phenoxy-2-phenylpyrimidin-4-yl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-ethyl-1-(6-phenoxy-2-phenylpyrimidin-4-yl)pyrazole-4-carbonitrile (CID 985501) is 5-amino-3-ethyl-1-(6-phenoxy-2-phenylpyrimidin-4-yl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-ethyl-1-(6-phenoxy-2-phenylpyrimidin-4-yl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-ethyl-1-(6-phenoxy-2-phenylpyrimidin-4-yl)pyrazole-4-carbonitrile is CCc1nn(-c2cc(Oc3ccccc3)nc(-c3ccccc3)n2)c(N)c1C#N.
What is the InChIKey of 5-amino-3-ethyl-1-(6-phenoxy-2-phenylpyrimidin-4-yl)pyrazole-4-carbonitrile?
The InChIKey is CJDUSKDZAJQDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O/c1-2-18-17(14-23)21(24)28(27-18)19-13-20(29-16-11-7-4-8-12-16)26-22(25-19)15-9-5-3-6-10-15/h3-13H,2,24H2,1H3.
What are the key properties of 5-amino-3-ethyl-1-(6-phenoxy-2-phenylpyrimidin-4-yl)pyrazole-4-carbonitrile?
5-amino-3-ethyl-1-(6-phenoxy-2-phenylpyrimidin-4-yl)pyrazole-4-carbonitrile has a molecular weight of 382.43 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-ethyl-1-(6-phenoxy-2-phenylpyrimidin-4-yl)pyrazole-4-carbonitrile is sourced from PubChem (CID 985501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).