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

C12H13N5O2 — CID 115425272

IUPAC6-amino-5-[(1-methylpyrazol-4-yl)methylamino]-3H-1,3-benzoxazol-2-one
SMILESCn1cc(CNc2cc3[nH]c(=O)oc3cc2N)cn1
InChIInChI=1S/C12H13N5O2/c1-17-6-7(5-15-17)4-14-9-3-10-11(2-8(9)13)19-12(18)16-10/h2-3,5-6,14H,4,13H2,1H3,(H,16,18)
InChIKeyKDNAQKYFPGGJGH-UHFFFAOYSA-N
MW259.27 g/mol
LogP1.05
Rot. Bonds3

About 6-amino-5-[(1-methylpyrazol-4-yl)methylamino]-3H-1,3-benzoxazol-2-one

6-amino-5-[(1-methylpyrazol-4-yl)methylamino]-3H-1,3-benzoxazol-2-one (PubChem CID 115425272) has the molecular formula C12H13N5O2 and a molecular weight of 259.27 g/mol. Its IUPAC name is 6-amino-5-[(1-methylpyrazol-4-yl)methylamino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-amino-5-[(1-methylpyrazol-4-yl)methylamino]-3H-1,3-benzoxazol-2-one
PubChem CID115425272
Molecular FormulaC12H13N5O2
Molecular Weight259.27 g/mol
Exact Mass259.11
IUPAC Name6-amino-5-[(1-methylpyrazol-4-yl)methylamino]-3H-1,3-benzoxazol-2-one
SMILESCn1cc(CNc2cc3[nH]c(=O)oc3cc2N)cn1
InChIInChI=1S/C12H13N5O2/c1-17-6-7(5-15-17)4-14-9-3-10-11(2-8(9)13)19-12(18)16-10/h2-3,5-6,14H,4,13H2,1H3,(H,16,18)
InChIKeyKDNAQKYFPGGJGH-UHFFFAOYSA-N
XLogP1.05
TPSA101.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-amino-5-[(4-bromophenyl)methylamino]-3H-1,3-benzoxazol-2-one
CID 115425138
6-amino-5-[[3-(hydroxymethyl)phenyl]methylamino]-3H-1,3-benzoxazol-2-one
CID 107231797
6-amino-5-[(3-fluorophenyl)methylamino]-3H-1,3-benzoxazol-2-one
CID 115425072
6-amino-5-[2-(1-methylpyrazol-3-yl)ethylamino]-3H-1,3-benzoxazol-2-one
CID 106104023
6-amino-5-(1H-pyrazol-5-ylmethylamino)-3H-1,3-benzoxazol-2-one
CID 113307392
2-[(6-amino-2-oxo-3H-1,3-benzoxazol-5-yl)amino]acetic acid
CID 115425524
4-fluoro-5-methyl-1-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,2-diamine
CID 103590050
4-bromo-5-fluoro-2-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,2-diamine
CID 116735599
2-[(6-amino-2-oxo-3H-1,3-benzoxazol-5-yl)amino]ethylurea
CID 83116004
4-amino-N,N-dimethyl-3-[(1-methylpyrazol-4-yl)methylamino]benzamide
CID 63361195
6-amino-5-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-3H-1,3-benzoxazol-2-one
CID 106250680
6-amino-5-[3-(diethylamino)propylamino]-3H-1,3-benzoxazol-2-one
CID 115425057

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[(1-methylpyrazol-4-yl)methylamino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-amino-5-[(1-methylpyrazol-4-yl)methylamino]-3H-1,3-benzoxazol-2-one (CID 115425272) is 6-amino-5-[(1-methylpyrazol-4-yl)methylamino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-amino-5-[(1-methylpyrazol-4-yl)methylamino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-amino-5-[(1-methylpyrazol-4-yl)methylamino]-3H-1,3-benzoxazol-2-one is Cn1cc(CNc2cc3[nH]c(=O)oc3cc2N)cn1.
What is the InChIKey of 6-amino-5-[(1-methylpyrazol-4-yl)methylamino]-3H-1,3-benzoxazol-2-one?
The InChIKey is KDNAQKYFPGGJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2/c1-17-6-7(5-15-17)4-14-9-3-10-11(2-8(9)13)19-12(18)16-10/h2-3,5-6,14H,4,13H2,1H3,(H,16,18).
What are the key properties of 6-amino-5-[(1-methylpyrazol-4-yl)methylamino]-3H-1,3-benzoxazol-2-one?
6-amino-5-[(1-methylpyrazol-4-yl)methylamino]-3H-1,3-benzoxazol-2-one has a molecular weight of 259.27 g/mol, XLogP of 1.05, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[(1-methylpyrazol-4-yl)methylamino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 115425272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).