1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(3-pyridin-3-yloxiran-2-yl)pyrazol-3-amine

C16H17N5O2 — CID 123705639

IUPAC1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(3-pyridin-3-yloxiran-2-yl)pyrazol-3-amine
SMILESCc1noc(C)c1Cn1ccc(NC2OC2c2cccnc2)n1
InChIInChI=1S/C16H17N5O2/c1-10-13(11(2)23-20-10)9-21-7-5-14(19-21)18-16-15(22-16)12-4-3-6-17-8-12/h3-8,15-16H,9H2,1-2H3,(H,18,19)
InChIKeyVICJZEWZNLPVED-UHFFFAOYSA-N
MW311.35 g/mol
LogP2.44
Rot. Bonds5

About 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(3-pyridin-3-yloxiran-2-yl)pyrazol-3-amine

1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(3-pyridin-3-yloxiran-2-yl)pyrazol-3-amine (PubChem CID 123705639) has the molecular formula C16H17N5O2 and a molecular weight of 311.35 g/mol. Its IUPAC name is 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(3-pyridin-3-yloxiran-2-yl)pyrazol-3-amine.

Molecular Properties

Compound Name1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(3-pyridin-3-yloxiran-2-yl)pyrazol-3-amine
PubChem CID123705639
Molecular FormulaC16H17N5O2
Molecular Weight311.35 g/mol
Exact Mass311.14
IUPAC Name1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(3-pyridin-3-yloxiran-2-yl)pyrazol-3-amine
SMILESCc1noc(C)c1Cn1ccc(NC2OC2c2cccnc2)n1
InChIInChI=1S/C16H17N5O2/c1-10-13(11(2)23-20-10)9-21-7-5-14(19-21)18-16-15(22-16)12-4-3-6-17-8-12/h3-8,15-16H,9H2,1-2H3,(H,18,19)
InChIKeyVICJZEWZNLPVED-UHFFFAOYSA-N
XLogP2.44
TPSA81.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(3-pyridin-3-yloxiran-2-yl)pyrazol-3-amine?
The IUPAC name of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(3-pyridin-3-yloxiran-2-yl)pyrazol-3-amine (CID 123705639) is 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(3-pyridin-3-yloxiran-2-yl)pyrazol-3-amine.
What is the SMILES notation for 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(3-pyridin-3-yloxiran-2-yl)pyrazol-3-amine?
The canonical SMILES for 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(3-pyridin-3-yloxiran-2-yl)pyrazol-3-amine is Cc1noc(C)c1Cn1ccc(NC2OC2c2cccnc2)n1.
What is the InChIKey of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(3-pyridin-3-yloxiran-2-yl)pyrazol-3-amine?
The InChIKey is VICJZEWZNLPVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2/c1-10-13(11(2)23-20-10)9-21-7-5-14(19-21)18-16-15(22-16)12-4-3-6-17-8-12/h3-8,15-16H,9H2,1-2H3,(H,18,19).
What are the key properties of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(3-pyridin-3-yloxiran-2-yl)pyrazol-3-amine?
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(3-pyridin-3-yloxiran-2-yl)pyrazol-3-amine has a molecular weight of 311.35 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(3-pyridin-3-yloxiran-2-yl)pyrazol-3-amine is sourced from PubChem (CID 123705639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).