5-[2-[(1-methylpyrazol-3-yl)amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile

C21H21N5O2 — CID 71510819

IUPAC5-[2-[(1-methylpyrazol-3-yl)amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile
SMILESCn1ccc(Nc2cc(-c3ccc(OC4CCOCC4)c(C#N)c3)ccn2)n1
InChIInChI=1S/C21H21N5O2/c1-26-9-5-20(25-26)24-21-13-16(4-8-23-21)15-2-3-19(17(12-15)14-22)28-18-6-10-27-11-7-18/h2-5,8-9,12-13,18H,6-7,10-11H2,1H3,(H,23,24,25)
InChIKeyUYIHWPCEDZKSLA-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.66
Rot. Bonds5

About 5-[2-[(1-methylpyrazol-3-yl)amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile

5-[2-[(1-methylpyrazol-3-yl)amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 71510819) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 5-[2-[(1-methylpyrazol-3-yl)amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[2-[(1-methylpyrazol-3-yl)amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID71510819
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name5-[2-[(1-methylpyrazol-3-yl)amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile
SMILESCn1ccc(Nc2cc(-c3ccc(OC4CCOCC4)c(C#N)c3)ccn2)n1
InChIInChI=1S/C21H21N5O2/c1-26-9-5-20(25-26)24-21-13-16(4-8-23-21)15-2-3-19(17(12-15)14-22)28-18-6-10-27-11-7-18/h2-5,8-9,12-13,18H,6-7,10-11H2,1H3,(H,23,24,25)
InChIKeyUYIHWPCEDZKSLA-UHFFFAOYSA-N
XLogP3.66
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1-methylpyrazol-3-yl)amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[2-[(1-methylpyrazol-3-yl)amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile (CID 71510819) is 5-[2-[(1-methylpyrazol-3-yl)amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[2-[(1-methylpyrazol-3-yl)amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[2-[(1-methylpyrazol-3-yl)amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile is Cn1ccc(Nc2cc(-c3ccc(OC4CCOCC4)c(C#N)c3)ccn2)n1.
What is the InChIKey of 5-[2-[(1-methylpyrazol-3-yl)amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is UYIHWPCEDZKSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2/c1-26-9-5-20(25-26)24-21-13-16(4-8-23-21)15-2-3-19(17(12-15)14-22)28-18-6-10-27-11-7-18/h2-5,8-9,12-13,18H,6-7,10-11H2,1H3,(H,23,24,25).
What are the key properties of 5-[2-[(1-methylpyrazol-3-yl)amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile?
5-[2-[(1-methylpyrazol-3-yl)amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 375.43 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1-methylpyrazol-3-yl)amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 71510819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).