5-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile

C22H23N5O3 — CID 71295101

IUPAC5-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3cnn(CCO)c3)c2)ccc1OC1CCOCC1
InChIInChI=1S/C22H23N5O3/c23-13-18-11-16(1-2-21(18)30-20-4-9-29-10-5-20)17-3-6-24-22(12-17)26-19-14-25-27(15-19)7-8-28/h1-3,6,11-12,14-15,20,28H,4-5,7-10H2,(H,24,26)
InChIKeyHPYDIJUSTZXNRN-UHFFFAOYSA-N
MW405.46 g/mol
LogP3.11
Rot. Bonds7

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

5-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 71295101) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 5-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID71295101
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name5-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3cnn(CCO)c3)c2)ccc1OC1CCOCC1
InChIInChI=1S/C22H23N5O3/c23-13-18-11-16(1-2-21(18)30-20-4-9-29-10-5-20)17-3-6-24-22(12-17)26-19-14-25-27(15-19)7-8-28/h1-3,6,11-12,14-15,20,28H,4-5,7-10H2,(H,24,26)
InChIKeyHPYDIJUSTZXNRN-UHFFFAOYSA-N
XLogP3.11
TPSA105.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile (CID 71295101) is 5-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2ccnc(Nc3cnn(CCO)c3)c2)ccc1OC1CCOCC1.
What is the InChIKey of 5-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is HPYDIJUSTZXNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3/c23-13-18-11-16(1-2-21(18)30-20-4-9-29-10-5-20)17-3-6-24-22(12-17)26-19-14-25-27(15-19)7-8-28/h1-3,6,11-12,14-15,20,28H,4-5,7-10H2,(H,24,26).
What are the key properties of 5-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile?
5-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 405.46 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 71295101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).