4-[5-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)pyrazol-1-yl]benzonitrile

C17H15N5O2 — CID 90251681

IUPAC4-[5-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)pyrazol-1-yl]benzonitrile
SMILESCc1c(-c2ccnn2-c2ccc(C#N)cc2)c(=O)n(C)c(=O)n1C
InChIInChI=1S/C17H15N5O2/c1-11-15(16(23)21(3)17(24)20(11)2)14-8-9-19-22(14)13-6-4-12(10-18)5-7-13/h4-9H,1-3H3
InChIKeyLQJVPCIJSUMHKJ-UHFFFAOYSA-N
MW321.34 g/mol
LogP1.12
Rot. Bonds2

About 4-[5-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)pyrazol-1-yl]benzonitrile

4-[5-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)pyrazol-1-yl]benzonitrile (PubChem CID 90251681) has the molecular formula C17H15N5O2 and a molecular weight of 321.34 g/mol. Its IUPAC name is 4-[5-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)pyrazol-1-yl]benzonitrile
PubChem CID90251681
Molecular FormulaC17H15N5O2
Molecular Weight321.34 g/mol
Exact Mass321.12
IUPAC Name4-[5-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)pyrazol-1-yl]benzonitrile
SMILESCc1c(-c2ccnn2-c2ccc(C#N)cc2)c(=O)n(C)c(=O)n1C
InChIInChI=1S/C17H15N5O2/c1-11-15(16(23)21(3)17(24)20(11)2)14-8-9-19-22(14)13-6-4-12(10-18)5-7-13/h4-9H,1-3H3
InChIKeyLQJVPCIJSUMHKJ-UHFFFAOYSA-N
XLogP1.12
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[5-(5-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)-1H-pyrazol-1-yl]benzenecarbonitrile
CID 1480652
4-Methyl-6-[2-(4-methylphenyl)pyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione
CID 1489827
5-[(1,3-diphenyl-1H-pyrazol-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 1241184
US10617680, Example 240
CID 155295441
5-[(1,3-Diphenylpyrazol-4-yl)methylidene]-1,3-dipropyl-1,3-diazinane-2,4,6-trione
CID 162672463
US10617680, Example 254
CID 135355238
US10617680, Example 256
CID 135355258
US10617680, Example 239
CID 135355407
US10617680, Example 221
CID 135355451
US10617680, Example 206
CID 155295439
US10617680, Example 210
CID 155295440
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-4-pyrazol-1-ylbenzamide
CID 9116881

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)pyrazol-1-yl]benzonitrile?
The IUPAC name of 4-[5-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)pyrazol-1-yl]benzonitrile (CID 90251681) is 4-[5-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 4-[5-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)pyrazol-1-yl]benzonitrile?
The canonical SMILES for 4-[5-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)pyrazol-1-yl]benzonitrile is Cc1c(-c2ccnn2-c2ccc(C#N)cc2)c(=O)n(C)c(=O)n1C.
What is the InChIKey of 4-[5-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)pyrazol-1-yl]benzonitrile?
The InChIKey is LQJVPCIJSUMHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O2/c1-11-15(16(23)21(3)17(24)20(11)2)14-8-9-19-22(14)13-6-4-12(10-18)5-7-13/h4-9H,1-3H3.
What are the key properties of 4-[5-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)pyrazol-1-yl]benzonitrile?
4-[5-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)pyrazol-1-yl]benzonitrile has a molecular weight of 321.34 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 90251681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).