N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-5-methylsulfanyl-2-nitrobenzamide

C18H15BrN4O3S — CID 55776819

IUPACN-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-5-methylsulfanyl-2-nitrobenzamide
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)Nc2ccnn2Cc2cccc(Br)c2)c1
InChIInChI=1S/C18H15BrN4O3S/c1-27-14-5-6-16(23(25)26)15(10-14)18(24)21-17-7-8-20-22(17)11-12-3-2-4-13(19)9-12/h2-10H,11H2,1H3,(H,21,24)
InChIKeyFORLGZQFQCBDEY-UHFFFAOYSA-N
MW447.31 g/mol
LogP4.58
Rot. Bonds6

About N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-5-methylsulfanyl-2-nitrobenzamide

N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-5-methylsulfanyl-2-nitrobenzamide (PubChem CID 55776819) has the molecular formula C18H15BrN4O3S and a molecular weight of 447.31 g/mol. Its IUPAC name is N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-5-methylsulfanyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-5-methylsulfanyl-2-nitrobenzamide
PubChem CID55776819
Molecular FormulaC18H15BrN4O3S
Molecular Weight447.31 g/mol
Exact Mass446.00
IUPAC NameN-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-5-methylsulfanyl-2-nitrobenzamide
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)Nc2ccnn2Cc2cccc(Br)c2)c1
InChIInChI=1S/C18H15BrN4O3S/c1-27-14-5-6-16(23(25)26)15(10-14)18(24)21-17-7-8-20-22(17)11-12-3-2-4-13(19)9-12/h2-10H,11H2,1H3,(H,21,24)
InChIKeyFORLGZQFQCBDEY-UHFFFAOYSA-N
XLogP4.58
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.31
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-benzylpyrazol-4-yl)-5-methylsulfanyl-2-nitrobenzamide
CID 55981986
N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-3-methylfuran-2-carboxamide
CID 47047247
N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-methyl-3-nitrobenzamide
CID 27831565
N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-2-methyl-3-(methylamino)propanamide
CID 119732827
5-methylsulfanyl-2-nitrobenzohydrazide
CID 43091236
ethyl 6-[[2-[(3-bromophenyl)methyl]pyrazol-3-yl]carbamoyl]-2-methylpyridine-3-carboxylate
CID 55776554
ethyl 5-[[2-[(3-bromophenyl)methyl]pyrazol-3-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55776529
N-methyl-5-methylsulfanyl-2-nitrobenzamide
CID 47128313
N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-carboxamide
CID 55776523
N-(2,3-dimethylphenyl)-5-methylsulfanyl-2-nitrobenzamide
CID 27872989
N-(2-ethylphenyl)-5-methylsulfanyl-2-nitrobenzamide
CID 27895530
N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 55776817

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-5-methylsulfanyl-2-nitrobenzamide?
The IUPAC name of N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-5-methylsulfanyl-2-nitrobenzamide (CID 55776819) is N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-5-methylsulfanyl-2-nitrobenzamide.
What is the SMILES notation for N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-5-methylsulfanyl-2-nitrobenzamide?
The canonical SMILES for N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-5-methylsulfanyl-2-nitrobenzamide is CSc1ccc([N+](=O)[O-])c(C(=O)Nc2ccnn2Cc2cccc(Br)c2)c1.
What is the InChIKey of N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-5-methylsulfanyl-2-nitrobenzamide?
The InChIKey is FORLGZQFQCBDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN4O3S/c1-27-14-5-6-16(23(25)26)15(10-14)18(24)21-17-7-8-20-22(17)11-12-3-2-4-13(19)9-12/h2-10H,11H2,1H3,(H,21,24).
What are the key properties of N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-5-methylsulfanyl-2-nitrobenzamide?
N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-5-methylsulfanyl-2-nitrobenzamide has a molecular weight of 447.31 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-5-methylsulfanyl-2-nitrobenzamide is sourced from PubChem (CID 55776819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).