5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]-3H-1,3-benzoxazol-2-one

C14H16N4O2 — CID 43741423

IUPAC5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]-3H-1,3-benzoxazol-2-one
SMILESCc1nn(C)c(C)c1CNc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C14H16N4O2/c1-8-11(9(2)18(3)17-8)7-15-10-4-5-13-12(6-10)16-14(19)20-13/h4-6,15H,7H2,1-3H3,(H,16,19)
InChIKeyNSNKKPXHLRVZGW-UHFFFAOYSA-N
MW272.31 g/mol
LogP2.08
Rot. Bonds3

About 5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]-3H-1,3-benzoxazol-2-one

5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]-3H-1,3-benzoxazol-2-one (PubChem CID 43741423) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]-3H-1,3-benzoxazol-2-one
PubChem CID43741423
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]-3H-1,3-benzoxazol-2-one
SMILESCc1nn(C)c(C)c1CNc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C14H16N4O2/c1-8-11(9(2)18(3)17-8)7-15-10-4-5-13-12(6-10)16-14(19)20-13/h4-6,15H,7H2,1-3H3,(H,16,19)
InChIKeyNSNKKPXHLRVZGW-UHFFFAOYSA-N
XLogP2.08
TPSA75.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2,4,6-trimethylphenyl)methylamino]-3H-1,3-benzoxazol-2-one
CID 43741465
5-[(4-fluorophenyl)methylamino]-3H-1,3-benzoxazol-2-one
CID 43741452
5-[(1-amino-2-methylpropan-2-yl)amino]-3H-1,3-benzoxazol-2-one
CID 115131689
5-[(5-iodofuran-2-yl)methylamino]-3H-1,3-benzoxazol-2-one
CID 43790112
5-(2-chloroethylamino)-3H-1,3-benzoxazol-2-one
CID 115214645
5-[(4-amino-2-methylbutan-2-yl)amino]-3H-1,3-benzoxazol-2-one
CID 115134489
5-[(5-bromo-2-methoxyphenyl)methylamino]-3H-1,3-benzoxazol-2-one
CID 43741525
2-chloro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyridin-4-amine
CID 80525912
4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzamide
CID 28614415
4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzenesulfonamide
CID 28614875
3-ethyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 28618675
1,3,6-trimethyl-N-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrazolo[3,4-b]pyridine-4-carboxamide
CID 38468248

Frequently Asked Questions

What is the IUPAC name of 5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]-3H-1,3-benzoxazol-2-one (CID 43741423) is 5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]-3H-1,3-benzoxazol-2-one is Cc1nn(C)c(C)c1CNc1ccc2oc(=O)[nH]c2c1.
What is the InChIKey of 5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]-3H-1,3-benzoxazol-2-one?
The InChIKey is NSNKKPXHLRVZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-8-11(9(2)18(3)17-8)7-15-10-4-5-13-12(6-10)16-14(19)20-13/h4-6,15H,7H2,1-3H3,(H,16,19).
What are the key properties of 5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]-3H-1,3-benzoxazol-2-one?
5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]-3H-1,3-benzoxazol-2-one has a molecular weight of 272.31 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 43741423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).