3-butyl-1-(2-chlorophenyl)-4-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid

C29H25ClN4O3S — CID 135955636

IUPAC3-butyl-1-(2-chlorophenyl)-4-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid
SMILESCCCCc1nn(-c2ccccc2Cl)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nsc(=O)[nH]2)cc1
InChIInChI=1S/C29H25ClN4O3S/c1-2-3-11-24-22(26(28(35)36)34(32-24)25-12-7-6-10-23(25)30)17-18-13-15-19(16-14-18)20-8-4-5-9-21(20)27-31-29(37)38-33-27/h4-10,12-16H,2-3,11,17H2,1H3,(H,35,36)(H,31,33,37)
InChIKeyUSHBRCFIZHLALH-UHFFFAOYSA-N
MW545.06 g/mol
LogP6.64
Rot. Bonds9

About 3-butyl-1-(2-chlorophenyl)-4-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid

3-butyl-1-(2-chlorophenyl)-4-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid (PubChem CID 135955636) has the molecular formula C29H25ClN4O3S and a molecular weight of 545.06 g/mol. Its IUPAC name is 3-butyl-1-(2-chlorophenyl)-4-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-butyl-1-(2-chlorophenyl)-4-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid
PubChem CID135955636
Molecular FormulaC29H25ClN4O3S
Molecular Weight545.06 g/mol
Exact Mass544.13
IUPAC Name3-butyl-1-(2-chlorophenyl)-4-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid
SMILESCCCCc1nn(-c2ccccc2Cl)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nsc(=O)[nH]2)cc1
InChIInChI=1S/C29H25ClN4O3S/c1-2-3-11-24-22(26(28(35)36)34(32-24)25-12-7-6-10-23(25)30)17-18-13-15-19(16-14-18)20-8-4-5-9-21(20)27-31-29(37)38-33-27/h4-10,12-16H,2-3,11,17H2,1H3,(H,35,36)(H,31,33,37)
InChIKeyUSHBRCFIZHLALH-UHFFFAOYSA-N
XLogP6.64
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.06
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-chlorophenyl)-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid
CID 67921146
4-[[4-[2-(benzenesulfonylcarbamoyl)phenyl]phenyl]methyl]-3-butyl-1-(2-chlorophenyl)pyrazole-5-carboxylic acid
CID 67868899
ethyl 3-butyl-1-(2,3-dichlorophenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate
CID 14971676
ethyl 3-butyl-1-(2-methylphenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate
CID 14971680
3-[butanoyl-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]amino]-1-methylpyrazole-4-carboxylic acid
CID 135817502
2-[4-[[3-butyl-5-(hydroxymethyl)-1-methylpyrazol-4-yl]methyl]phenyl]benzoic acid
CID 67939623
N-[2-[4-[[3-butyl-1-(2-chlorophenyl)-5-(trifluoromethylsulfonylamino)pyrazol-4-yl]methyl]phenyl]phenyl]sulfonylcyclopropanecarboxamide
CID 67921124
2-[4-[(2,4-dibutyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid
CID 135892621
2-[4-[(4-butyl-2-ethyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid
CID 135481874
N-[1-(2-chlorophenyl)-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazol-5-yl]-1,1,1-trifluoromethanesulfonamide
CID 67921200
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-butyl-5-chloro-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 135723840

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-(2-chlorophenyl)-4-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid?
The IUPAC name of 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) is 3-butyl-1-(2-chlorophenyl)-4-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-butyl-1-(2-chlorophenyl)-4-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid?
The canonical SMILES for 3-butyl-1-(2-chlorophenyl)-4-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid is CCCCc1nn(-c2ccccc2Cl)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nsc(=O)[nH]2)cc1.
What is the InChIKey of 3-butyl-1-(2-chlorophenyl)-4-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid?
The InChIKey is USHBRCFIZHLALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN4O3S/c1-2-3-11-24-22(26(28(35)36)34(32-24)25-12-7-6-10-23(25)30)17-18-13-15-19(16-14-18)20-8-4-5-9-21(20)27-31-29(37)38-33-27/h4-10,12-16H,2-3,11,17H2,1H3,(H,35,36)(H,31,33,37).
What are the key properties of 3-butyl-1-(2-chlorophenyl)-4-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid?
3-butyl-1-(2-chlorophenyl)-4-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid has a molecular weight of 545.06 g/mol, XLogP of 6.64, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-(2-chlorophenyl)-4-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 135955636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).