3-(1,3-benzoxazol-2-yl)-5-[1-(4-iminobutan-2-yl)pyrazol-4-yl]pyridin-2-amine

C19H18N6O — CID 174641874

IUPAC3-(1,3-benzoxazol-2-yl)-5-[1-(4-iminobutan-2-yl)pyrazol-4-yl]pyridin-2-amine
SMILES[H]/N=C/CC(C)n1cc(-c2cnc(N)c(-c3nc4ccccc4o3)c2)cn1
InChIInChI=1S/C19H18N6O/c1-12(6-7-20)25-11-14(10-23-25)13-8-15(18(21)22-9-13)19-24-16-4-2-3-5-17(16)26-19/h2-5,7-12,20H,6H2,1H3,(H2,21,22)/b20-7+
InChIKeyWQYRWNJGWHUDOW-IFRROFPPSA-N
MW346.39 g/mol
LogP3.94
Rot. Bonds5

About 3-(1,3-benzoxazol-2-yl)-5-[1-(4-iminobutan-2-yl)pyrazol-4-yl]pyridin-2-amine

3-(1,3-benzoxazol-2-yl)-5-[1-(4-iminobutan-2-yl)pyrazol-4-yl]pyridin-2-amine (PubChem CID 174641874) has the molecular formula C19H18N6O and a molecular weight of 346.39 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-2-yl)-5-[1-(4-iminobutan-2-yl)pyrazol-4-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-(1,3-benzoxazol-2-yl)-5-[1-(4-iminobutan-2-yl)pyrazol-4-yl]pyridin-2-amine
PubChem CID174641874
Molecular FormulaC19H18N6O
Molecular Weight346.39 g/mol
Exact Mass346.15
IUPAC Name3-(1,3-benzoxazol-2-yl)-5-[1-(4-iminobutan-2-yl)pyrazol-4-yl]pyridin-2-amine
SMILES[H]/N=C/CC(C)n1cc(-c2cnc(N)c(-c3nc4ccccc4o3)c2)cn1
InChIInChI=1S/C19H18N6O/c1-12(6-7-20)25-11-14(10-23-25)13-8-15(18(21)22-9-13)19-24-16-4-2-3-5-17(16)26-19/h2-5,7-12,20H,6H2,1H3,(H2,21,22)/b20-7+
InChIKeyWQYRWNJGWHUDOW-IFRROFPPSA-N
XLogP3.94
TPSA106.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-2-yl)-5-[1-(4-iminobutan-2-yl)pyrazol-4-yl]pyridin-2-amine?
The IUPAC name of 3-(1,3-benzoxazol-2-yl)-5-[1-(4-iminobutan-2-yl)pyrazol-4-yl]pyridin-2-amine (CID 174641874) is 3-(1,3-benzoxazol-2-yl)-5-[1-(4-iminobutan-2-yl)pyrazol-4-yl]pyridin-2-amine.
What is the SMILES notation for 3-(1,3-benzoxazol-2-yl)-5-[1-(4-iminobutan-2-yl)pyrazol-4-yl]pyridin-2-amine?
The canonical SMILES for 3-(1,3-benzoxazol-2-yl)-5-[1-(4-iminobutan-2-yl)pyrazol-4-yl]pyridin-2-amine is [H]/N=C/CC(C)n1cc(-c2cnc(N)c(-c3nc4ccccc4o3)c2)cn1.
What is the InChIKey of 3-(1,3-benzoxazol-2-yl)-5-[1-(4-iminobutan-2-yl)pyrazol-4-yl]pyridin-2-amine?
The InChIKey is WQYRWNJGWHUDOW-IFRROFPPSA-N. The full InChI is InChI=1S/C19H18N6O/c1-12(6-7-20)25-11-14(10-23-25)13-8-15(18(21)22-9-13)19-24-16-4-2-3-5-17(16)26-19/h2-5,7-12,20H,6H2,1H3,(H2,21,22)/b20-7+.
What are the key properties of 3-(1,3-benzoxazol-2-yl)-5-[1-(4-iminobutan-2-yl)pyrazol-4-yl]pyridin-2-amine?
3-(1,3-benzoxazol-2-yl)-5-[1-(4-iminobutan-2-yl)pyrazol-4-yl]pyridin-2-amine has a molecular weight of 346.39 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzoxazol-2-yl)-5-[1-(4-iminobutan-2-yl)pyrazol-4-yl]pyridin-2-amine is sourced from PubChem (CID 174641874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).