3-[butanoyl-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]amino]-1-methylpyrazole-4-carboxylic acid

C24H23N5O4S — CID 135817502

IUPAC3-[butanoyl-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]amino]-1-methylpyrazole-4-carboxylic acid
SMILESCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nsc(=O)[nH]2)cc1)c1nn(C)cc1C(=O)O
InChIInChI=1S/C24H23N5O4S/c1-3-6-20(30)29(22-19(23(31)32)14-28(2)26-22)13-15-9-11-16(12-10-15)17-7-4-5-8-18(17)21-25-24(33)34-27-21/h4-5,7-12,14H,3,6,13H2,1-2H3,(H,31,32)(H,25,27,33)
InChIKeyUKOPLQFTLRRWOY-UHFFFAOYSA-N
MW477.55 g/mol
LogP3.93
Rot. Bonds8

About 3-[butanoyl-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]amino]-1-methylpyrazole-4-carboxylic acid

3-[butanoyl-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]amino]-1-methylpyrazole-4-carboxylic acid (PubChem CID 135817502) has the molecular formula C24H23N5O4S and a molecular weight of 477.55 g/mol. Its IUPAC name is 3-[butanoyl-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]amino]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[butanoyl-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]amino]-1-methylpyrazole-4-carboxylic acid
PubChem CID135817502
Molecular FormulaC24H23N5O4S
Molecular Weight477.55 g/mol
Exact Mass477.15
IUPAC Name3-[butanoyl-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]amino]-1-methylpyrazole-4-carboxylic acid
SMILESCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nsc(=O)[nH]2)cc1)c1nn(C)cc1C(=O)O
InChIInChI=1S/C24H23N5O4S/c1-3-6-20(30)29(22-19(23(31)32)14-28(2)26-22)13-15-9-11-16(12-10-15)17-7-4-5-8-18(17)21-25-24(33)34-27-21/h4-5,7-12,14H,3,6,13H2,1-2H3,(H,31,32)(H,25,27,33)
InChIKeyUKOPLQFTLRRWOY-UHFFFAOYSA-N
XLogP3.93
TPSA121.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-[butanoyl-[[4-(2-cyanophenyl)phenyl]methyl]amino]-1-methylpyrazole-4-carboxylate
CID 15338344
ethyl 3-[butanoyl-[[4-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]phenyl]methyl]amino]-1-methylpyrazole-4-carboxylate
CID 18982093
3-butyl-1-(2-chlorophenyl)-4-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid
CID 135955636
2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid
CID 159323400
2-ethylsulfanyl-6-methyl-3-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-4-carboxylic acid
CID 135723846
2-[4-[[N-(3-methoxypropanoyl)anilino]methyl]phenyl]benzoic acid
CID 162669252
1-(2-phenylethyl)-3-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrazole-4-carboxylic acid
CID 139665749
2-[4-[[butanoyl-[(1S)-1-carboxy-2-methylpropyl]amino]methyl]phenyl]benzoic acid
CID 58153852
2-[butyl-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid
CID 135817507
methyl 2-[4-[[butanoyl-(4,6-dimethyl-3-nitro-2-pyridinyl)amino]methyl]phenyl]benzoate
CID 54200264
6-oxo-2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-1H-pyridine-3-carboxylic acid
CID 15657962
2-[4-[(1,3-dimethyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
CID 59969188

Frequently Asked Questions

What is the IUPAC name of 3-[butanoyl-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]amino]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 3-[butanoyl-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]amino]-1-methylpyrazole-4-carboxylic acid (CID 135817502) is 3-[butanoyl-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]amino]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 3-[butanoyl-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]amino]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 3-[butanoyl-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]amino]-1-methylpyrazole-4-carboxylic acid is CCCC(=O)N(Cc1ccc(-c2ccccc2-c2nsc(=O)[nH]2)cc1)c1nn(C)cc1C(=O)O.
What is the InChIKey of 3-[butanoyl-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]amino]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is UKOPLQFTLRRWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O4S/c1-3-6-20(30)29(22-19(23(31)32)14-28(2)26-22)13-15-9-11-16(12-10-15)17-7-4-5-8-18(17)21-25-24(33)34-27-21/h4-5,7-12,14H,3,6,13H2,1-2H3,(H,31,32)(H,25,27,33).
What are the key properties of 3-[butanoyl-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]amino]-1-methylpyrazole-4-carboxylic acid?
3-[butanoyl-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]amino]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 477.55 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butanoyl-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]amino]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 135817502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).