N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide

C23H23N7O3S — CID 55933293

IUPACN-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
SMILESCc1nn(-c2ccccc2)cc1CCCNC(=O)c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1
InChIInChI=1S/C23H23N7O3S/c1-16-18(14-29(27-16)19-8-4-3-5-9-19)7-6-12-24-22(31)17-10-11-21(20(13-17)30(32)33)34-23-26-25-15-28(23)2/h3-5,8-11,13-15H,6-7,12H2,1-2H3,(H,24,31)
InChIKeyHHJGKXSRWIGSJX-UHFFFAOYSA-N
MW477.55 g/mol
LogP3.73
Rot. Bonds9

About N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide

N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide (PubChem CID 55933293) has the molecular formula C23H23N7O3S and a molecular weight of 477.55 g/mol. Its IUPAC name is N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
PubChem CID55933293
Molecular FormulaC23H23N7O3S
Molecular Weight477.55 g/mol
Exact Mass477.16
IUPAC NameN-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
SMILESCc1nn(-c2ccccc2)cc1CCCNC(=O)c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1
InChIInChI=1S/C23H23N7O3S/c1-16-18(14-29(27-16)19-8-4-3-5-9-19)7-6-12-24-22(31)17-10-11-21(20(13-17)30(32)33)34-23-26-25-15-28(23)2/h3-5,8-11,13-15H,6-7,12H2,1-2H3,(H,24,31)
InChIKeyHHJGKXSRWIGSJX-UHFFFAOYSA-N
XLogP3.73
TPSA120.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-(2-methylpropyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 51159118
N-(2-aminoethyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 119382432
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide
CID 55697860
N-(3-methyl-1-phenylbutyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 24684025
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-(2-piperazin-1-ylethyl)benzamide
CID 119445361
N-(2,2-dimethyl-1-phenylpropyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 42958645
N-(1,1-diphenylpropan-2-yl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 55588139
N-(3-iodophenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 26757576
N-[(3-bromophenyl)methyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 55596708
[2-oxo-2-(2-phenylethylamino)ethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 2358321
N-(2-methylbutan-2-yl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 2451656
N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 60511369

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide?
The IUPAC name of N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide (CID 55933293) is N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide.
What is the SMILES notation for N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide?
The canonical SMILES for N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide is Cc1nn(-c2ccccc2)cc1CCCNC(=O)c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1.
What is the InChIKey of N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide?
The InChIKey is HHJGKXSRWIGSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O3S/c1-16-18(14-29(27-16)19-8-4-3-5-9-19)7-6-12-24-22(31)17-10-11-21(20(13-17)30(32)33)34-23-26-25-15-28(23)2/h3-5,8-11,13-15H,6-7,12H2,1-2H3,(H,24,31).
What are the key properties of N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide?
N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide has a molecular weight of 477.55 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide is sourced from PubChem (CID 55933293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).