1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[3-(1H-pyrrol-3-yl)oxiran-2-yl]pyrazol-3-amine

C15H17N5O2 — CID 123386935

IUPAC1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[3-(1H-pyrrol-3-yl)oxiran-2-yl]pyrazol-3-amine
SMILESCc1noc(C)c1Cn1ccc(NC2OC2c2cc[nH]c2)n1
InChIInChI=1S/C15H17N5O2/c1-9-12(10(2)22-19-9)8-20-6-4-13(18-20)17-15-14(21-15)11-3-5-16-7-11/h3-7,14-16H,8H2,1-2H3,(H,17,18)
InChIKeySEVKYYXTORPOOV-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.37
Rot. Bonds5

About 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[3-(1H-pyrrol-3-yl)oxiran-2-yl]pyrazol-3-amine

1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[3-(1H-pyrrol-3-yl)oxiran-2-yl]pyrazol-3-amine (PubChem CID 123386935) has the molecular formula C15H17N5O2 and a molecular weight of 299.33 g/mol. Its IUPAC name is 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[3-(1H-pyrrol-3-yl)oxiran-2-yl]pyrazol-3-amine.

Molecular Properties

Compound Name1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[3-(1H-pyrrol-3-yl)oxiran-2-yl]pyrazol-3-amine
PubChem CID123386935
Molecular FormulaC15H17N5O2
Molecular Weight299.33 g/mol
Exact Mass299.14
IUPAC Name1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[3-(1H-pyrrol-3-yl)oxiran-2-yl]pyrazol-3-amine
SMILESCc1noc(C)c1Cn1ccc(NC2OC2c2cc[nH]c2)n1
InChIInChI=1S/C15H17N5O2/c1-9-12(10(2)22-19-9)8-20-6-4-13(18-20)17-15-14(21-15)11-3-5-16-7-11/h3-7,14-16H,8H2,1-2H3,(H,17,18)
InChIKeySEVKYYXTORPOOV-UHFFFAOYSA-N
XLogP2.37
TPSA84.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(1H-pyrrol-3-yl)oxiran-2-yl]pyrazol-3-amine?
The IUPAC name of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[3-(1H-pyrrol-3-yl)oxiran-2-yl]pyrazol-3-amine (CID 123386935) is 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[3-(1H-pyrrol-3-yl)oxiran-2-yl]pyrazol-3-amine.
What is the SMILES notation for 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[3-(1H-pyrrol-3-yl)oxiran-2-yl]pyrazol-3-amine?
The canonical SMILES for 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[3-(1H-pyrrol-3-yl)oxiran-2-yl]pyrazol-3-amine is Cc1noc(C)c1Cn1ccc(NC2OC2c2cc[nH]c2)n1.
What is the InChIKey of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[3-(1H-pyrrol-3-yl)oxiran-2-yl]pyrazol-3-amine?
The InChIKey is SEVKYYXTORPOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O2/c1-9-12(10(2)22-19-9)8-20-6-4-13(18-20)17-15-14(21-15)11-3-5-16-7-11/h3-7,14-16H,8H2,1-2H3,(H,17,18).
What are the key properties of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[3-(1H-pyrrol-3-yl)oxiran-2-yl]pyrazol-3-amine?
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[3-(1H-pyrrol-3-yl)oxiran-2-yl]pyrazol-3-amine has a molecular weight of 299.33 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[3-(1H-pyrrol-3-yl)oxiran-2-yl]pyrazol-3-amine is sourced from PubChem (CID 123386935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).