(E)-3-[5-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]prop-2-enal

C16H17N3O2 — CID 134511087

IUPAC(E)-3-[5-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]prop-2-enal
SMILESO=C/C=C/c1cncc(-c2ccnn2C2CCCCO2)c1
InChIInChI=1S/C16H17N3O2/c20-8-3-4-13-10-14(12-17-11-13)15-6-7-18-19(15)16-5-1-2-9-21-16/h3-4,6-8,10-12,16H,1-2,5,9H2/b4-3+
InChIKeyDUXVVEVUGGNXRI-ONEGZZNKSA-N
MW283.33 g/mol
LogP2.86
Rot. Bonds4

About (E)-3-[5-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]prop-2-enal

(E)-3-[5-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]prop-2-enal (PubChem CID 134511087) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is (E)-3-[5-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[5-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]prop-2-enal
PubChem CID134511087
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name(E)-3-[5-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]prop-2-enal
SMILESO=C/C=C/c1cncc(-c2ccnn2C2CCCCO2)c1
InChIInChI=1S/C16H17N3O2/c20-8-3-4-13-10-14(12-17-11-13)15-6-7-18-19(15)16-5-1-2-9-21-16/h3-4,6-8,10-12,16H,1-2,5,9H2/b4-3+
InChIKeyDUXVVEVUGGNXRI-ONEGZZNKSA-N
XLogP2.86
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[5-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]prop-2-enal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide
CID 131731838
4-[2-(oxan-2-yl)pyrazol-3-yl]phenol
CID 162677649
2-methyl-4-[2-(oxan-2-yl)pyrazol-3-yl]benzaldehyde
CID 170984370
3-[2-(oxan-2-yl)pyrazol-3-yl]aniline
CID 170984356
4-[2-(oxan-2-yl)pyrazol-3-yl]benzene-1,2-dicarbonitrile
CID 67172757
1-(oxan-2-yl)-6-[2-(oxan-2-yl)pyrazol-3-yl]indazole-4-carboxylic acid
CID 155167536
2-methyl-4-[2-(oxan-2-yl)pyrazol-3-yl]phenol
CID 162677650
2-methoxy-5-[2-(oxan-2-yl)pyrazol-3-yl]aniline
CID 154925986
CID 88950303
CID 88950303
2-[2-(oxan-2-yl)pyrazol-3-yl]-5,6,7,8-tetrahydroquinoline
CID 159173812
1-[2-(methylideneamino)-4-[2-(oxan-2-yl)pyrazol-3-yl]phenyl]ethenol
CID 142517012
ethyl 4-[2-(oxan-2-yl)pyrazol-3-yl]benzoate
CID 135072205

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]prop-2-enal?
The IUPAC name of (E)-3-[5-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]prop-2-enal (CID 134511087) is (E)-3-[5-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]prop-2-enal.
What is the SMILES notation for (E)-3-[5-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]prop-2-enal?
The canonical SMILES for (E)-3-[5-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]prop-2-enal is O=C/C=C/c1cncc(-c2ccnn2C2CCCCO2)c1.
What is the InChIKey of (E)-3-[5-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]prop-2-enal?
The InChIKey is DUXVVEVUGGNXRI-ONEGZZNKSA-N. The full InChI is InChI=1S/C16H17N3O2/c20-8-3-4-13-10-14(12-17-11-13)15-6-7-18-19(15)16-5-1-2-9-21-16/h3-4,6-8,10-12,16H,1-2,5,9H2/b4-3+.
What are the key properties of (E)-3-[5-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]prop-2-enal?
(E)-3-[5-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]prop-2-enal has a molecular weight of 283.33 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]prop-2-enal is sourced from PubChem (CID 134511087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).