N-[1-(2-chlorophenyl)-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazol-5-yl]-1,1,1-trifluoromethanesulfonamide

C27H23ClF3N7O2S — CID 67921200

IUPACN-[1-(2-chlorophenyl)-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazol-5-yl]-1,1,1-trifluoromethanesulfonamide
SMILESCCCc1nn(-c2ccccc2Cl)c(NS(=O)(=O)C(F)(F)F)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C27H23ClF3N7O2S/c1-2-7-23-21(26(35-41(39,40)27(29,30)31)38(34-23)24-11-6-5-10-22(24)28)16-17-12-14-18(15-13-17)19-8-3-4-9-20(19)25-32-36-37-33-25/h3-6,8-15,35H,2,7,16H2,1H3,(H,32,33,36,37)
InChIKeyGKKBMPZXKJAREX-UHFFFAOYSA-N
MW602.04 g/mol
LogP6.18
Rot. Bonds9

About N-[1-(2-chlorophenyl)-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazol-5-yl]-1,1,1-trifluoromethanesulfonamide

N-[1-(2-chlorophenyl)-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazol-5-yl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 67921200) has the molecular formula C27H23ClF3N7O2S and a molecular weight of 602.04 g/mol. Its IUPAC name is N-[1-(2-chlorophenyl)-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazol-5-yl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[1-(2-chlorophenyl)-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazol-5-yl]-1,1,1-trifluoromethanesulfonamide
PubChem CID67921200
Molecular FormulaC27H23ClF3N7O2S
Molecular Weight602.04 g/mol
Exact Mass601.13
IUPAC NameN-[1-(2-chlorophenyl)-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazol-5-yl]-1,1,1-trifluoromethanesulfonamide
SMILESCCCc1nn(-c2ccccc2Cl)c(NS(=O)(=O)C(F)(F)F)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C27H23ClF3N7O2S/c1-2-7-23-21(26(35-41(39,40)27(29,30)31)38(34-23)24-11-6-5-10-22(24)28)16-17-12-14-18(15-13-17)19-8-3-4-9-20(19)25-32-36-37-33-25/h3-6,8-15,35H,2,7,16H2,1H3,(H,32,33,36,37)
InChIKeyGKKBMPZXKJAREX-UHFFFAOYSA-N
XLogP6.18
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.04
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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
N-[2-[4-[[3-butyl-1-(2-chlorophenyl)-5-(trifluoromethylsulfonylamino)pyrazol-4-yl]methyl]phenyl]phenyl]sulfonylcyclopropanecarboxamide
CID 67921124
N-[5-[[1-(2-chlorophenyl)-3-propyl-5-(trifluoromethylsulfonylamino)pyrazol-4-yl]methyl]-2-phenylphenyl]sulfonylbenzamide
CID 67869444
N-[3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2-oxazol-5-yl]-1,1,1-trifluoromethanesulfonamide
CID 67869258
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
2-methyl-4-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-pyrimidin-6-one
CID 135525308
2-butyl-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-pyrazol-3-one
CID 91934767
[5-methyl-7-propyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methanol
CID 10388529
3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2-thiazole-5-carboxylic acid
CID 67869168
6-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinoline-4-carboxylic acid
CID 19814451
N-[5-ethyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-2-yl]-1,1,1-trifluoromethanesulfonamide
CID 19976008

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chlorophenyl)-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazol-5-yl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of 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) is N-[1-(2-chlorophenyl)-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazol-5-yl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[1-(2-chlorophenyl)-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazol-5-yl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[1-(2-chlorophenyl)-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazol-5-yl]-1,1,1-trifluoromethanesulfonamide is CCCc1nn(-c2ccccc2Cl)c(NS(=O)(=O)C(F)(F)F)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of N-[1-(2-chlorophenyl)-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazol-5-yl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is GKKBMPZXKJAREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF3N7O2S/c1-2-7-23-21(26(35-41(39,40)27(29,30)31)38(34-23)24-11-6-5-10-22(24)28)16-17-12-14-18(15-13-17)19-8-3-4-9-20(19)25-32-36-37-33-25/h3-6,8-15,35H,2,7,16H2,1H3,(H,32,33,36,37).
What are the key properties of N-[1-(2-chlorophenyl)-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazol-5-yl]-1,1,1-trifluoromethanesulfonamide?
N-[1-(2-chlorophenyl)-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazol-5-yl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 602.04 g/mol, XLogP of 6.18, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chlorophenyl)-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazol-5-yl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 67921200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).