3-[2-(3-aminopyrazol-1-yl)ethyl]-1,3-benzoxazol-2-one

C12H12N4O2 — CID 63316065

IUPAC3-[2-(3-aminopyrazol-1-yl)ethyl]-1,3-benzoxazol-2-one
SMILESNc1ccn(CCn2c(=O)oc3ccccc32)n1
InChIInChI=1S/C12H12N4O2/c13-11-5-6-15(14-11)7-8-16-9-3-1-2-4-10(9)18-12(16)17/h1-6H,7-8H2,(H2,13,14)
InChIKeyPACYPNZKFGEIBO-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.07
Rot. Bonds3

About 3-[2-(3-aminopyrazol-1-yl)ethyl]-1,3-benzoxazol-2-one

3-[2-(3-aminopyrazol-1-yl)ethyl]-1,3-benzoxazol-2-one (PubChem CID 63316065) has the molecular formula C12H12N4O2 and a molecular weight of 244.25 g/mol. Its IUPAC name is 3-[2-(3-aminopyrazol-1-yl)ethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-(3-aminopyrazol-1-yl)ethyl]-1,3-benzoxazol-2-one
PubChem CID63316065
Molecular FormulaC12H12N4O2
Molecular Weight244.25 g/mol
Exact Mass244.10
IUPAC Name3-[2-(3-aminopyrazol-1-yl)ethyl]-1,3-benzoxazol-2-one
SMILESNc1ccn(CCn2c(=O)oc3ccccc32)n1
InChIInChI=1S/C12H12N4O2/c13-11-5-6-15(14-11)7-8-16-9-3-1-2-4-10(9)18-12(16)17/h1-6H,7-8H2,(H2,13,14)
InChIKeyPACYPNZKFGEIBO-UHFFFAOYSA-N
XLogP1.07
TPSA78.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-oxo-1,3-benzoxazol-3-yl)propanenitrile
CID 2799290
3-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-benzoxazol-2-one
CID 33276220
3-(5-bromopentyl)-1,3-benzoxazol-2-one
CID 24806895
2-(2-oxo-1,3-benzoxazol-3-yl)ethyl acetate
CID 142790595
3-[5-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one
CID 58511876
(2-oxo-1,3-benzoxazol-3-yl)methanesulfonamide
CID 69238074
3-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 33342432
3-[2-[4-(ethylaminomethyl)triazol-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 66192535
3-[3-(3-aminophenoxy)propyl]-1,3-benzoxazol-2-one
CID 43365775
2,2-dimethyl-4-(2-oxo-1,3-benzoxazol-3-yl)butanethioamide
CID 65248701
3-[2-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethyl]-1,3-benzoxazol-2-one
CID 77091507
3-(6-amino-5,5-dimethylhexyl)-1,3-benzoxazol-2-one
CID 106708351

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-aminopyrazol-1-yl)ethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-(3-aminopyrazol-1-yl)ethyl]-1,3-benzoxazol-2-one (CID 63316065) is 3-[2-(3-aminopyrazol-1-yl)ethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-(3-aminopyrazol-1-yl)ethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-(3-aminopyrazol-1-yl)ethyl]-1,3-benzoxazol-2-one is Nc1ccn(CCn2c(=O)oc3ccccc32)n1.
What is the InChIKey of 3-[2-(3-aminopyrazol-1-yl)ethyl]-1,3-benzoxazol-2-one?
The InChIKey is PACYPNZKFGEIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2/c13-11-5-6-15(14-11)7-8-16-9-3-1-2-4-10(9)18-12(16)17/h1-6H,7-8H2,(H2,13,14).
What are the key properties of 3-[2-(3-aminopyrazol-1-yl)ethyl]-1,3-benzoxazol-2-one?
3-[2-(3-aminopyrazol-1-yl)ethyl]-1,3-benzoxazol-2-one has a molecular weight of 244.25 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-aminopyrazol-1-yl)ethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 63316065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).