6-[[2-(3-methylpyrazol-1-yl)phenyl]methylamino]-7-nitro-4H-1,4-benzoxazin-3-one

C19H17N5O4 — CID 133375266

IUPAC6-[[2-(3-methylpyrazol-1-yl)phenyl]methylamino]-7-nitro-4H-1,4-benzoxazin-3-one
SMILESCc1ccn(-c2ccccc2CNc2cc3c(cc2[N+](=O)[O-])OCC(=O)N3)n1
InChIInChI=1S/C19H17N5O4/c1-12-6-7-23(22-12)16-5-3-2-4-13(16)10-20-14-8-15-18(9-17(14)24(26)27)28-11-19(25)21-15/h2-9,20H,10-11H2,1H3,(H,21,25)
InChIKeyHBGLYXUQGKBCLM-UHFFFAOYSA-N
MW379.38 g/mol
LogP3.03
Rot. Bonds5

About 6-[[2-(3-methylpyrazol-1-yl)phenyl]methylamino]-7-nitro-4H-1,4-benzoxazin-3-one

6-[[2-(3-methylpyrazol-1-yl)phenyl]methylamino]-7-nitro-4H-1,4-benzoxazin-3-one (PubChem CID 133375266) has the molecular formula C19H17N5O4 and a molecular weight of 379.38 g/mol. Its IUPAC name is 6-[[2-(3-methylpyrazol-1-yl)phenyl]methylamino]-7-nitro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[[2-(3-methylpyrazol-1-yl)phenyl]methylamino]-7-nitro-4H-1,4-benzoxazin-3-one
PubChem CID133375266
Molecular FormulaC19H17N5O4
Molecular Weight379.38 g/mol
Exact Mass379.13
IUPAC Name6-[[2-(3-methylpyrazol-1-yl)phenyl]methylamino]-7-nitro-4H-1,4-benzoxazin-3-one
SMILESCc1ccn(-c2ccccc2CNc2cc3c(cc2[N+](=O)[O-])OCC(=O)N3)n1
InChIInChI=1S/C19H17N5O4/c1-12-6-7-23(22-12)16-5-3-2-4-13(16)10-20-14-8-15-18(9-17(14)24(26)27)28-11-19(25)21-15/h2-9,20H,10-11H2,1H3,(H,21,25)
InChIKeyHBGLYXUQGKBCLM-UHFFFAOYSA-N
XLogP3.03
TPSA111.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-nitro-6-[(2-nitrophenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 133275047
N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-2-nitroaniline
CID 133375415
6-[[2-(2-chlorophenyl)-2-hydroxypropyl]amino]-7-nitro-4H-1,4-benzoxazin-3-one
CID 133472921
6-(3-methylbutylamino)-7-nitro-4H-1,4-benzoxazin-3-one
CID 43479241
7-nitro-6-(2-propan-2-yloxyethylamino)-4H-1,4-benzoxazin-3-one
CID 104576949
6-[(1-methylcyclopropyl)methylamino]-7-nitro-4H-1,4-benzoxazin-3-one
CID 103768314
6-(2,3-dimethylbutylamino)-7-nitro-4H-1,4-benzoxazin-3-one
CID 64597566
N-methyl-2-[(7-nitro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]acetamide
CID 43479263
ethyl 2-[(7-nitro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]acetate
CID 60810528
6-(3-hydroxypropylamino)-7-nitro-4H-1,4-benzoxazin-3-one
CID 43479255
2-(methoxymethyl)-N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-4-nitroaniline
CID 133375365
6-[(3-hydroxycyclobutyl)methylamino]-7-nitro-4H-1,4-benzoxazin-3-one
CID 66005918

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(3-methylpyrazol-1-yl)phenyl]methylamino]-7-nitro-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[[2-(3-methylpyrazol-1-yl)phenyl]methylamino]-7-nitro-4H-1,4-benzoxazin-3-one (CID 133375266) is 6-[[2-(3-methylpyrazol-1-yl)phenyl]methylamino]-7-nitro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[[2-(3-methylpyrazol-1-yl)phenyl]methylamino]-7-nitro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[[2-(3-methylpyrazol-1-yl)phenyl]methylamino]-7-nitro-4H-1,4-benzoxazin-3-one is Cc1ccn(-c2ccccc2CNc2cc3c(cc2[N+](=O)[O-])OCC(=O)N3)n1.
What is the InChIKey of 6-[[2-(3-methylpyrazol-1-yl)phenyl]methylamino]-7-nitro-4H-1,4-benzoxazin-3-one?
The InChIKey is HBGLYXUQGKBCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O4/c1-12-6-7-23(22-12)16-5-3-2-4-13(16)10-20-14-8-15-18(9-17(14)24(26)27)28-11-19(25)21-15/h2-9,20H,10-11H2,1H3,(H,21,25).
What are the key properties of 6-[[2-(3-methylpyrazol-1-yl)phenyl]methylamino]-7-nitro-4H-1,4-benzoxazin-3-one?
6-[[2-(3-methylpyrazol-1-yl)phenyl]methylamino]-7-nitro-4H-1,4-benzoxazin-3-one has a molecular weight of 379.38 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(3-methylpyrazol-1-yl)phenyl]methylamino]-7-nitro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 133375266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).