1-[[2-[(dimethylamino)methyl]phenyl]methyl]-5-nitro-2H-indazol-3-one

C17H18N4O3 — CID 44583039

IUPAC1-[[2-[(dimethylamino)methyl]phenyl]methyl]-5-nitro-2H-indazol-3-one
SMILESCN(C)Cc1ccccc1Cn1[nH]c(=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C17H18N4O3/c1-19(2)10-12-5-3-4-6-13(12)11-20-16-8-7-14(21(23)24)9-15(16)17(22)18-20/h3-9H,10-11H2,1-2H3,(H,18,22)
InChIKeyCCLVEKSGSJZEDT-UHFFFAOYSA-N
MW326.36 g/mol
LogP2.35
Rot. Bonds5

About 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-5-nitro-2H-indazol-3-one

1-[[2-[(dimethylamino)methyl]phenyl]methyl]-5-nitro-2H-indazol-3-one (PubChem CID 44583039) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-5-nitro-2H-indazol-3-one.

Molecular Properties

Compound Name1-[[2-[(dimethylamino)methyl]phenyl]methyl]-5-nitro-2H-indazol-3-one
PubChem CID44583039
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name1-[[2-[(dimethylamino)methyl]phenyl]methyl]-5-nitro-2H-indazol-3-one
SMILESCN(C)Cc1ccccc1Cn1[nH]c(=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C17H18N4O3/c1-19(2)10-12-5-3-4-6-13(12)11-20-16-8-7-14(21(23)24)9-15(16)17(22)18-20/h3-9H,10-11H2,1-2H3,(H,18,22)
InChIKeyCCLVEKSGSJZEDT-UHFFFAOYSA-N
XLogP2.35
TPSA84.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-fluorophenyl)methyl]-5-nitro-2H-indazol-3-one
CID 10827124
1-[(2,4-dichlorophenyl)methyl]-5-nitro-2H-indazol-3-one
CID 10854473
5-nitro-1-(quinolin-2-ylmethyl)-2H-indazol-3-one
CID 110169545
5-nitro-1-phosphanyl-2H-indazol-3-one
CID 23570943
1-(6-chlorohexyl)-5-nitro-2H-indazol-3-one
CID 10447369
1-hex-5-enyl-5-nitro-2H-indazol-3-one
CID 10038276
N,N-dimethyl-1-(5-nitro-1H-indol-3-yl)methanamine
CID 18882
2-[(dimethylamino)methyl]-N,N-dimethyl-4-nitroaniline
CID 69081137
9-benzyl-3,6-dinitrocarbazole
CID 5059102
5-nitro-1-thiophen-2-yl-2H-indazol-3-one
CID 141188033
N,N-dimethyl-3-(3-nitrocarbazol-9-yl)propan-1-amine
CID 15621619
9-(carbazol-9-ylmethyl)-3-nitrocarbazole
CID 15716134

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-5-nitro-2H-indazol-3-one?
The IUPAC name of 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-5-nitro-2H-indazol-3-one (CID 44583039) is 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-5-nitro-2H-indazol-3-one.
What is the SMILES notation for 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-5-nitro-2H-indazol-3-one?
The canonical SMILES for 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-5-nitro-2H-indazol-3-one is CN(C)Cc1ccccc1Cn1[nH]c(=O)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-5-nitro-2H-indazol-3-one?
The InChIKey is CCLVEKSGSJZEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-19(2)10-12-5-3-4-6-13(12)11-20-16-8-7-14(21(23)24)9-15(16)17(22)18-20/h3-9H,10-11H2,1-2H3,(H,18,22).
What are the key properties of 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-5-nitro-2H-indazol-3-one?
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-5-nitro-2H-indazol-3-one has a molecular weight of 326.36 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-5-nitro-2H-indazol-3-one is sourced from PubChem (CID 44583039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).