3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]prop-2-yn-1-amine

C12H14N4O — CID 122240825

IUPAC3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]prop-2-yn-1-amine
SMILESCc1noc(C)c1Cn1cc(C#CCN)cn1
InChIInChI=1S/C12H14N4O/c1-9-12(10(2)17-15-9)8-16-7-11(6-14-16)4-3-5-13/h6-7H,5,8,13H2,1-2H3
InChIKeyDEZZIFJWKXSUBW-UHFFFAOYSA-N
MW230.27 g/mol
LogP0.85
Rot. Bonds2

About 3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]prop-2-yn-1-amine

3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]prop-2-yn-1-amine (PubChem CID 122240825) has the molecular formula C12H14N4O and a molecular weight of 230.27 g/mol. Its IUPAC name is 3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]prop-2-yn-1-amine
PubChem CID122240825
Molecular FormulaC12H14N4O
Molecular Weight230.27 g/mol
Exact Mass230.12
IUPAC Name3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]prop-2-yn-1-amine
SMILESCc1noc(C)c1Cn1cc(C#CCN)cn1
InChIInChI=1S/C12H14N4O/c1-9-12(10(2)17-15-9)8-16-7-11(6-14-16)4-3-5-13/h6-7H,5,8,13H2,1-2H3
InChIKeyDEZZIFJWKXSUBW-UHFFFAOYSA-N
XLogP0.85
TPSA69.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-ethenylpyrazol-1-yl)methyl]-3,5-dimethyl-1,2-oxazole
CID 122240819
3,5-dimethyl-4-[(4-pyrrol-1-ylpyrazol-1-yl)methyl]-1,2-oxazole
CID 71981003
[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]triazol-4-yl]methanamine
CID 62055899
3-(1-prop-2-enylpyrazol-4-yl)prop-2-yn-1-amine
CID 122240467
3-(1-methylpyrazol-4-yl)prop-2-yn-1-amine
CID 60801843
(E)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]prop-2-enoic acid
CID 122240811
1-(2-chloroethyl)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]urea
CID 57422492
3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-methylimidazolidine-2,4-dione
CID 57422470
3-[3-[(4-methylpyrazol-1-yl)methyl]phenyl]prop-2-yn-1-amine
CID 54970007
2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]triazol-4-yl]ethanamine
CID 116641942
3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5,5-dimethylimidazolidin-4-one
CID 123607356
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(3-phenyloxiran-2-yl)pyrazol-4-amine
CID 153203644

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]prop-2-yn-1-amine?
The IUPAC name of 3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]prop-2-yn-1-amine (CID 122240825) is 3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]prop-2-yn-1-amine?
The canonical SMILES for 3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]prop-2-yn-1-amine is Cc1noc(C)c1Cn1cc(C#CCN)cn1.
What is the InChIKey of 3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]prop-2-yn-1-amine?
The InChIKey is DEZZIFJWKXSUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O/c1-9-12(10(2)17-15-9)8-16-7-11(6-14-16)4-3-5-13/h6-7H,5,8,13H2,1-2H3.
What are the key properties of 3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]prop-2-yn-1-amine?
3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]prop-2-yn-1-amine has a molecular weight of 230.27 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]prop-2-yn-1-amine is sourced from PubChem (CID 122240825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).