N-[3-bromo-5-(methylsulfanylamino)phenyl]-1-(5-cyano-2-methylphenyl)pyrazole-4-carboxamide

C19H16BrN5OS — CID 169144863

IUPACN-[3-bromo-5-(methylsulfanylamino)phenyl]-1-(5-cyano-2-methylphenyl)pyrazole-4-carboxamide
SMILESCSNc1cc(Br)cc(NC(=O)c2cnn(-c3cc(C#N)ccc3C)c2)c1
InChIInChI=1S/C19H16BrN5OS/c1-12-3-4-13(9-21)5-18(12)25-11-14(10-22-25)19(26)23-16-6-15(20)7-17(8-16)24-27-2/h3-8,10-11,24H,1-2H3,(H,23,26)
InChIKeyXOZSCMLJJJVJQA-UHFFFAOYSA-N
MW442.34 g/mol
LogP4.76
Rot. Bonds5

About N-[3-bromo-5-(methylsulfanylamino)phenyl]-1-(5-cyano-2-methylphenyl)pyrazole-4-carboxamide

N-[3-bromo-5-(methylsulfanylamino)phenyl]-1-(5-cyano-2-methylphenyl)pyrazole-4-carboxamide (PubChem CID 169144863) has the molecular formula C19H16BrN5OS and a molecular weight of 442.34 g/mol. Its IUPAC name is N-[3-bromo-5-(methylsulfanylamino)phenyl]-1-(5-cyano-2-methylphenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-bromo-5-(methylsulfanylamino)phenyl]-1-(5-cyano-2-methylphenyl)pyrazole-4-carboxamide
PubChem CID169144863
Molecular FormulaC19H16BrN5OS
Molecular Weight442.34 g/mol
Exact Mass441.03
IUPAC NameN-[3-bromo-5-(methylsulfanylamino)phenyl]-1-(5-cyano-2-methylphenyl)pyrazole-4-carboxamide
SMILESCSNc1cc(Br)cc(NC(=O)c2cnn(-c3cc(C#N)ccc3C)c2)c1
InChIInChI=1S/C19H16BrN5OS/c1-12-3-4-13(9-21)5-18(12)25-11-14(10-22-25)19(26)23-16-6-15(20)7-17(8-16)24-27-2/h3-8,10-11,24H,1-2H3,(H,23,26)
InChIKeyXOZSCMLJJJVJQA-UHFFFAOYSA-N
XLogP4.76
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.34
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-cyano-2-fluorophenyl)pyrazole-4-carboxamide
CID 64782907
1-(4-cyano-2-fluorophenyl)-N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide
CID 71086724
4-cyano-N-(3-hydroxy-4-methylphenyl)benzamide
CID 64792528
5-[(4-cyanobenzoyl)amino]-2-methylbenzoyl chloride
CID 22667774
3-bromo-N-(4-cyano-2-fluorophenyl)-5-methylbenzamide
CID 104851539
6-bromo-N-(5-cyano-2-methylphenyl)pyridine-3-carboxamide
CID 66464924
N-(5-cyano-2-hydroxyphenyl)-1-ethylpyrazole-4-carboxamide
CID 71979949
N-(4-cyanophenyl)-3-fluoro-4-methylbenzamide
CID 24694502
N-(4-cyanophenyl)-3-iodo-4-methylbenzamide
CID 3409554
3-bromo-N-(3-cyanophenyl)-5-methylbenzamide
CID 113460579
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-4-cyanobenzamide
CID 35277892
N-[3-bromo-5-(methanesulfonamido)phenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 169144760

Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-5-(methylsulfanylamino)phenyl]-1-(5-cyano-2-methylphenyl)pyrazole-4-carboxamide?
The IUPAC name of N-[3-bromo-5-(methylsulfanylamino)phenyl]-1-(5-cyano-2-methylphenyl)pyrazole-4-carboxamide (CID 169144863) is N-[3-bromo-5-(methylsulfanylamino)phenyl]-1-(5-cyano-2-methylphenyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[3-bromo-5-(methylsulfanylamino)phenyl]-1-(5-cyano-2-methylphenyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[3-bromo-5-(methylsulfanylamino)phenyl]-1-(5-cyano-2-methylphenyl)pyrazole-4-carboxamide is CSNc1cc(Br)cc(NC(=O)c2cnn(-c3cc(C#N)ccc3C)c2)c1.
What is the InChIKey of N-[3-bromo-5-(methylsulfanylamino)phenyl]-1-(5-cyano-2-methylphenyl)pyrazole-4-carboxamide?
The InChIKey is XOZSCMLJJJVJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN5OS/c1-12-3-4-13(9-21)5-18(12)25-11-14(10-22-25)19(26)23-16-6-15(20)7-17(8-16)24-27-2/h3-8,10-11,24H,1-2H3,(H,23,26).
What are the key properties of N-[3-bromo-5-(methylsulfanylamino)phenyl]-1-(5-cyano-2-methylphenyl)pyrazole-4-carboxamide?
N-[3-bromo-5-(methylsulfanylamino)phenyl]-1-(5-cyano-2-methylphenyl)pyrazole-4-carboxamide has a molecular weight of 442.34 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-bromo-5-(methylsulfanylamino)phenyl]-1-(5-cyano-2-methylphenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 169144863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).