N-[(5-bromothiophen-2-yl)methyl]-N-methyl-5-nitro-1H-indazole-3-carboxamide

C14H11BrN4O3S — CID 134060234

IUPACN-[(5-bromothiophen-2-yl)methyl]-N-methyl-5-nitro-1H-indazole-3-carboxamide
SMILESCN(Cc1ccc(Br)s1)C(=O)c1n[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C14H11BrN4O3S/c1-18(7-9-3-5-12(15)23-9)14(20)13-10-6-8(19(21)22)2-4-11(10)16-17-13/h2-6H,7H2,1H3,(H,16,17)
InChIKeyJOQGPCRLAWXLRE-UHFFFAOYSA-N
MW395.24 g/mol
LogP3.57
Rot. Bonds4

About N-[(5-bromothiophen-2-yl)methyl]-N-methyl-5-nitro-1H-indazole-3-carboxamide

N-[(5-bromothiophen-2-yl)methyl]-N-methyl-5-nitro-1H-indazole-3-carboxamide (PubChem CID 134060234) has the molecular formula C14H11BrN4O3S and a molecular weight of 395.24 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-N-methyl-5-nitro-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-N-methyl-5-nitro-1H-indazole-3-carboxamide
PubChem CID134060234
Molecular FormulaC14H11BrN4O3S
Molecular Weight395.24 g/mol
Exact Mass393.97
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-N-methyl-5-nitro-1H-indazole-3-carboxamide
SMILESCN(Cc1ccc(Br)s1)C(=O)c1n[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C14H11BrN4O3S/c1-18(7-9-3-5-12(15)23-9)14(20)13-10-6-8(19(21)22)2-4-11(10)16-17-13/h2-6H,7H2,1H3,(H,16,17)
InChIKeyJOQGPCRLAWXLRE-UHFFFAOYSA-N
XLogP3.57
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.24
LogP ≤ 53.57
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

N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-nitro-1H-indazole-3-carboxamide
CID 35412407
N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-5-nitro-1H-indazole-3-carboxamide
CID 134060274
N-methyl-N-[2-(2-methylphenoxy)ethyl]-5-nitro-1H-indazole-3-carboxamide
CID 35413373
N-benzyl-5-nitro-N-propan-2-yl-1H-indazole-3-carboxamide
CID 60550799
5-amino-N-[(5-bromofuran-2-yl)methyl]-N-methyl-1H-indazole-3-carboxamide
CID 61107883
N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-5-nitro-1H-indazole-3-carboxamide
CID 60574064
N-(3-hydroxybutyl)-5-nitro-1H-indazole-3-carboxamide
CID 111429041
5-nitro-N-[(2S)-2-phenylpropyl]-1H-indazole-3-carboxamide
CID 35411829
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-N-methyl-5-nitro-1H-indazole-3-carboxamide
CID 51938630
N-(1-hydroxypropan-2-yl)-5-nitro-1H-indazole-3-carboxamide
CID 78856338
N-(3-aminobutyl)-5-nitro-1H-indazole-3-carboxamide
CID 119495670
(2R)-3-methyl-2-[(5-nitro-1H-indazole-3-carbonyl)amino]butanoic acid
CID 119368722

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-N-methyl-5-nitro-1H-indazole-3-carboxamide?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-N-methyl-5-nitro-1H-indazole-3-carboxamide (CID 134060234) is N-[(5-bromothiophen-2-yl)methyl]-N-methyl-5-nitro-1H-indazole-3-carboxamide.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-N-methyl-5-nitro-1H-indazole-3-carboxamide?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-N-methyl-5-nitro-1H-indazole-3-carboxamide is CN(Cc1ccc(Br)s1)C(=O)c1n[nH]c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-N-methyl-5-nitro-1H-indazole-3-carboxamide?
The InChIKey is JOQGPCRLAWXLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN4O3S/c1-18(7-9-3-5-12(15)23-9)14(20)13-10-6-8(19(21)22)2-4-11(10)16-17-13/h2-6H,7H2,1H3,(H,16,17).
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-N-methyl-5-nitro-1H-indazole-3-carboxamide?
N-[(5-bromothiophen-2-yl)methyl]-N-methyl-5-nitro-1H-indazole-3-carboxamide has a molecular weight of 395.24 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-N-methyl-5-nitro-1H-indazole-3-carboxamide is sourced from PubChem (CID 134060234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).