N-(1-benzylpyrazol-4-yl)-5-methylsulfanyl-2-nitrobenzamide

C18H16N4O3S — CID 55981986

IUPACN-(1-benzylpyrazol-4-yl)-5-methylsulfanyl-2-nitrobenzamide
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)Nc2cnn(Cc3ccccc3)c2)c1
InChIInChI=1S/C18H16N4O3S/c1-26-15-7-8-17(22(24)25)16(9-15)18(23)20-14-10-19-21(12-14)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,20,23)
InChIKeyWDWARTUJCDJWGU-UHFFFAOYSA-N
MW368.42 g/mol
LogP3.81
Rot. Bonds6

About N-(1-benzylpyrazol-4-yl)-5-methylsulfanyl-2-nitrobenzamide

N-(1-benzylpyrazol-4-yl)-5-methylsulfanyl-2-nitrobenzamide (PubChem CID 55981986) has the molecular formula C18H16N4O3S and a molecular weight of 368.42 g/mol. Its IUPAC name is N-(1-benzylpyrazol-4-yl)-5-methylsulfanyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-(1-benzylpyrazol-4-yl)-5-methylsulfanyl-2-nitrobenzamide
PubChem CID55981986
Molecular FormulaC18H16N4O3S
Molecular Weight368.42 g/mol
Exact Mass368.09
IUPAC NameN-(1-benzylpyrazol-4-yl)-5-methylsulfanyl-2-nitrobenzamide
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)Nc2cnn(Cc3ccccc3)c2)c1
InChIInChI=1S/C18H16N4O3S/c1-26-15-7-8-17(22(24)25)16(9-15)18(23)20-14-10-19-21(12-14)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,20,23)
InChIKeyWDWARTUJCDJWGU-UHFFFAOYSA-N
XLogP3.81
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 53.81
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-[(3-methylphenyl)methyl]pyrazol-4-yl]-2-nitrobenzamide
CID 19336158
2-chloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-methylsulfanylbenzamide
CID 19409907
N-(1-benzylpyrazol-4-yl)-4-chloro-3-nitrobenzamide
CID 19397600
N-(1-benzylpyrazol-4-yl)-5-nitro-1H-pyrazole-3-carboxamide
CID 135706854
N-(1-benzylpyrazol-4-yl)-4-nitro-1H-pyrazole-5-carboxamide
CID 19395735
N-(3-chloro-4-fluorophenyl)-5-methylsulfanyl-2-nitrobenzamide
CID 27896493
N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-methyl-4-nitrobenzamide
CID 19338191
N-(1-benzylpyrazol-4-yl)-2,5-dimethylfuran-3-carboxamide
CID 35761599
N-(1-benzylpyrazol-4-yl)-4-(cyclopropylamino)-3-nitrobenzamide
CID 60552891
N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-5-methylsulfanyl-2-nitrobenzamide
CID 55466112
N-(2-ethylphenyl)-5-methylsulfanyl-2-nitrobenzamide
CID 27895530
N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-5-methylsulfanyl-2-nitrobenzamide
CID 55776819

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpyrazol-4-yl)-5-methylsulfanyl-2-nitrobenzamide?
The IUPAC name of N-(1-benzylpyrazol-4-yl)-5-methylsulfanyl-2-nitrobenzamide (CID 55981986) is N-(1-benzylpyrazol-4-yl)-5-methylsulfanyl-2-nitrobenzamide.
What is the SMILES notation for N-(1-benzylpyrazol-4-yl)-5-methylsulfanyl-2-nitrobenzamide?
The canonical SMILES for N-(1-benzylpyrazol-4-yl)-5-methylsulfanyl-2-nitrobenzamide is CSc1ccc([N+](=O)[O-])c(C(=O)Nc2cnn(Cc3ccccc3)c2)c1.
What is the InChIKey of N-(1-benzylpyrazol-4-yl)-5-methylsulfanyl-2-nitrobenzamide?
The InChIKey is WDWARTUJCDJWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3S/c1-26-15-7-8-17(22(24)25)16(9-15)18(23)20-14-10-19-21(12-14)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,20,23).
What are the key properties of N-(1-benzylpyrazol-4-yl)-5-methylsulfanyl-2-nitrobenzamide?
N-(1-benzylpyrazol-4-yl)-5-methylsulfanyl-2-nitrobenzamide has a molecular weight of 368.42 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpyrazol-4-yl)-5-methylsulfanyl-2-nitrobenzamide is sourced from PubChem (CID 55981986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).