4-bromo-1,3-dimethyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]pyrazole-5-carboxamide

C19H17BrN4O3S — CID 19480410

IUPAC4-bromo-1,3-dimethyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]pyrazole-5-carboxamide
SMILESCc1ccc(Sc2cc(NC(=O)c3c(Br)c(C)nn3C)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H17BrN4O3S/c1-11-4-6-15(7-5-11)28-16-9-13(8-14(10-16)24(26)27)21-19(25)18-17(20)12(2)22-23(18)3/h4-10H,1-3H3,(H,21,25)
InChIKeyFKFKFKLYQUXGOO-UHFFFAOYSA-N
MW461.34 g/mol
LogP5.11
Rot. Bonds5

About 4-bromo-1,3-dimethyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]pyrazole-5-carboxamide

4-bromo-1,3-dimethyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]pyrazole-5-carboxamide (PubChem CID 19480410) has the molecular formula C19H17BrN4O3S and a molecular weight of 461.34 g/mol. Its IUPAC name is 4-bromo-1,3-dimethyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-1,3-dimethyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]pyrazole-5-carboxamide
PubChem CID19480410
Molecular FormulaC19H17BrN4O3S
Molecular Weight461.34 g/mol
Exact Mass460.02
IUPAC Name4-bromo-1,3-dimethyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]pyrazole-5-carboxamide
SMILESCc1ccc(Sc2cc(NC(=O)c3c(Br)c(C)nn3C)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H17BrN4O3S/c1-11-4-6-15(7-5-11)28-16-9-13(8-14(10-16)24(26)27)21-19(25)18-17(20)12(2)22-23(18)3/h4-10H,1-3H3,(H,21,25)
InChIKeyFKFKFKLYQUXGOO-UHFFFAOYSA-N
XLogP5.11
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.34
LogP ≤ 55.11
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

4-bromo-1-ethyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]pyrazole-3-carboxamide
CID 19267342
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]propanamide
CID 19528513
4-bromo-1,3-dimethyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-5-carboxamide
CID 19480432
N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]-4-nitro-1H-pyrazole-5-carboxamide
CID 19479569
4-bromo-N-(2-hydroxy-4-nitrophenyl)-1,3-dimethylpyrazole-5-carboxamide
CID 19480601
2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]acetamide
CID 19520020
N-[3-(4-chlorophenyl)sulfanyl-5-nitrophenyl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 4304599
3-(4-bromopyrazol-1-yl)-2-methyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]propanamide
CID 19564658
4-bromo-1,3-dimethyl-N-pyridin-4-ylpyrazole-5-carboxamide
CID 19480353
2-[2-[3-(4-methylphenyl)sulfanyl-5-nitroanilino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485469
2-(4-chloro-5-methylpyrazol-1-yl)-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]acetamide
CID 19520626
1-[(4-chloro-3-methylphenoxy)methyl]-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]pyrazole-3-carboxamide
CID 19271404

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1,3-dimethyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]pyrazole-5-carboxamide?
The IUPAC name of 4-bromo-1,3-dimethyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]pyrazole-5-carboxamide (CID 19480410) is 4-bromo-1,3-dimethyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]pyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-1,3-dimethyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]pyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-1,3-dimethyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]pyrazole-5-carboxamide is Cc1ccc(Sc2cc(NC(=O)c3c(Br)c(C)nn3C)cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-bromo-1,3-dimethyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]pyrazole-5-carboxamide?
The InChIKey is FKFKFKLYQUXGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4O3S/c1-11-4-6-15(7-5-11)28-16-9-13(8-14(10-16)24(26)27)21-19(25)18-17(20)12(2)22-23(18)3/h4-10H,1-3H3,(H,21,25).
What are the key properties of 4-bromo-1,3-dimethyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]pyrazole-5-carboxamide?
4-bromo-1,3-dimethyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]pyrazole-5-carboxamide has a molecular weight of 461.34 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,3-dimethyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]pyrazole-5-carboxamide is sourced from PubChem (CID 19480410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).