2-[3-(1,2-dimethyl-3-oxo-5-quinoxalin-6-ylpyrazol-4-yl)phenyl]acetonitrile

C21H17N5O — CID 16730673

IUPAC2-[3-(1,2-dimethyl-3-oxo-5-quinoxalin-6-ylpyrazol-4-yl)phenyl]acetonitrile
SMILESCn1c(-c2ccc3nccnc3c2)c(-c2cccc(CC#N)c2)c(=O)n1C
InChIInChI=1S/C21H17N5O/c1-25-20(16-6-7-17-18(13-16)24-11-10-23-17)19(21(27)26(25)2)15-5-3-4-14(12-15)8-9-22/h3-7,10-13H,8H2,1-2H3
InChIKeyLBZALYLMTPFCCE-UHFFFAOYSA-N
MW355.40 g/mol
LogP3.07
Rot. Bonds3

About 2-[3-(1,2-dimethyl-3-oxo-5-quinoxalin-6-ylpyrazol-4-yl)phenyl]acetonitrile

2-[3-(1,2-dimethyl-3-oxo-5-quinoxalin-6-ylpyrazol-4-yl)phenyl]acetonitrile (PubChem CID 16730673) has the molecular formula C21H17N5O and a molecular weight of 355.40 g/mol. Its IUPAC name is 2-[3-(1,2-dimethyl-3-oxo-5-quinoxalin-6-ylpyrazol-4-yl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-(1,2-dimethyl-3-oxo-5-quinoxalin-6-ylpyrazol-4-yl)phenyl]acetonitrile
PubChem CID16730673
Molecular FormulaC21H17N5O
Molecular Weight355.40 g/mol
Exact Mass355.14
IUPAC Name2-[3-(1,2-dimethyl-3-oxo-5-quinoxalin-6-ylpyrazol-4-yl)phenyl]acetonitrile
SMILESCn1c(-c2ccc3nccnc3c2)c(-c2cccc(CC#N)c2)c(=O)n1C
InChIInChI=1S/C21H17N5O/c1-25-20(16-6-7-17-18(13-16)24-11-10-23-17)19(21(27)26(25)2)15-5-3-4-14(12-15)8-9-22/h3-7,10-13H,8H2,1-2H3
InChIKeyLBZALYLMTPFCCE-UHFFFAOYSA-N
XLogP3.07
TPSA76.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,2-dimethyl-3-oxo-5-quinoxalin-6-ylpyrazol-4-yl)phenyl]acetonitrile?
The IUPAC name of 2-[3-(1,2-dimethyl-3-oxo-5-quinoxalin-6-ylpyrazol-4-yl)phenyl]acetonitrile (CID 16730673) is 2-[3-(1,2-dimethyl-3-oxo-5-quinoxalin-6-ylpyrazol-4-yl)phenyl]acetonitrile.
What is the SMILES notation for 2-[3-(1,2-dimethyl-3-oxo-5-quinoxalin-6-ylpyrazol-4-yl)phenyl]acetonitrile?
The canonical SMILES for 2-[3-(1,2-dimethyl-3-oxo-5-quinoxalin-6-ylpyrazol-4-yl)phenyl]acetonitrile is Cn1c(-c2ccc3nccnc3c2)c(-c2cccc(CC#N)c2)c(=O)n1C.
What is the InChIKey of 2-[3-(1,2-dimethyl-3-oxo-5-quinoxalin-6-ylpyrazol-4-yl)phenyl]acetonitrile?
The InChIKey is LBZALYLMTPFCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O/c1-25-20(16-6-7-17-18(13-16)24-11-10-23-17)19(21(27)26(25)2)15-5-3-4-14(12-15)8-9-22/h3-7,10-13H,8H2,1-2H3.
What are the key properties of 2-[3-(1,2-dimethyl-3-oxo-5-quinoxalin-6-ylpyrazol-4-yl)phenyl]acetonitrile?
2-[3-(1,2-dimethyl-3-oxo-5-quinoxalin-6-ylpyrazol-4-yl)phenyl]acetonitrile has a molecular weight of 355.40 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,2-dimethyl-3-oxo-5-quinoxalin-6-ylpyrazol-4-yl)phenyl]acetonitrile is sourced from PubChem (CID 16730673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).