4-oxo-2-[4-(1,3,5-trimethylpyrazol-4-yl)phenyl]-1H-1,6-naphthyridine-3-carbonitrile

C21H17N5O — CID 57400035

IUPAC4-oxo-2-[4-(1,3,5-trimethylpyrazol-4-yl)phenyl]-1H-1,6-naphthyridine-3-carbonitrile
SMILESCc1nn(C)c(C)c1-c1ccc(-c2[nH]c3ccncc3c(=O)c2C#N)cc1
InChIInChI=1S/C21H17N5O/c1-12-19(13(2)26(3)25-12)14-4-6-15(7-5-14)20-16(10-22)21(27)17-11-23-9-8-18(17)24-20/h4-9,11H,1-3H3,(H,24,27)
InChIKeyBFGMQGPZOKNHIO-UHFFFAOYSA-N
MW355.40 g/mol
LogP3.48
Rot. Bonds2

About 4-oxo-2-[4-(1,3,5-trimethylpyrazol-4-yl)phenyl]-1H-1,6-naphthyridine-3-carbonitrile

4-oxo-2-[4-(1,3,5-trimethylpyrazol-4-yl)phenyl]-1H-1,6-naphthyridine-3-carbonitrile (PubChem CID 57400035) has the molecular formula C21H17N5O and a molecular weight of 355.40 g/mol. Its IUPAC name is 4-oxo-2-[4-(1,3,5-trimethylpyrazol-4-yl)phenyl]-1H-1,6-naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name4-oxo-2-[4-(1,3,5-trimethylpyrazol-4-yl)phenyl]-1H-1,6-naphthyridine-3-carbonitrile
PubChem CID57400035
Molecular FormulaC21H17N5O
Molecular Weight355.40 g/mol
Exact Mass355.14
IUPAC Name4-oxo-2-[4-(1,3,5-trimethylpyrazol-4-yl)phenyl]-1H-1,6-naphthyridine-3-carbonitrile
SMILESCc1nn(C)c(C)c1-c1ccc(-c2[nH]c3ccncc3c(=O)c2C#N)cc1
InChIInChI=1S/C21H17N5O/c1-12-19(13(2)26(3)25-12)14-4-6-15(7-5-14)20-16(10-22)21(27)17-11-23-9-8-18(17)24-20/h4-9,11H,1-3H3,(H,24,27)
InChIKeyBFGMQGPZOKNHIO-UHFFFAOYSA-N
XLogP3.48
TPSA87.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-2-[4-(1,3,5-trimethylpyrazol-4-yl)phenyl]-1H-1,6-naphthyridine-3-carbonitrile?
The IUPAC name of 4-oxo-2-[4-(1,3,5-trimethylpyrazol-4-yl)phenyl]-1H-1,6-naphthyridine-3-carbonitrile (CID 57400035) is 4-oxo-2-[4-(1,3,5-trimethylpyrazol-4-yl)phenyl]-1H-1,6-naphthyridine-3-carbonitrile.
What is the SMILES notation for 4-oxo-2-[4-(1,3,5-trimethylpyrazol-4-yl)phenyl]-1H-1,6-naphthyridine-3-carbonitrile?
The canonical SMILES for 4-oxo-2-[4-(1,3,5-trimethylpyrazol-4-yl)phenyl]-1H-1,6-naphthyridine-3-carbonitrile is Cc1nn(C)c(C)c1-c1ccc(-c2[nH]c3ccncc3c(=O)c2C#N)cc1.
What is the InChIKey of 4-oxo-2-[4-(1,3,5-trimethylpyrazol-4-yl)phenyl]-1H-1,6-naphthyridine-3-carbonitrile?
The InChIKey is BFGMQGPZOKNHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O/c1-12-19(13(2)26(3)25-12)14-4-6-15(7-5-14)20-16(10-22)21(27)17-11-23-9-8-18(17)24-20/h4-9,11H,1-3H3,(H,24,27).
What are the key properties of 4-oxo-2-[4-(1,3,5-trimethylpyrazol-4-yl)phenyl]-1H-1,6-naphthyridine-3-carbonitrile?
4-oxo-2-[4-(1,3,5-trimethylpyrazol-4-yl)phenyl]-1H-1,6-naphthyridine-3-carbonitrile has a molecular weight of 355.40 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-2-[4-(1,3,5-trimethylpyrazol-4-yl)phenyl]-1H-1,6-naphthyridine-3-carbonitrile is sourced from PubChem (CID 57400035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).