4-[[5-[5-benzylsulfanyl-1-(2-fluorophenyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile

C25H18FN7S — CID 90034220

IUPAC4-[[5-[5-benzylsulfanyl-1-(2-fluorophenyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2nnc(-c3cnn(-c4ccccc4F)c3SCc3ccccc3)n2)cc1
InChIInChI=1S/C25H18FN7S/c26-22-8-4-5-9-23(22)33-25(34-17-20-6-2-1-3-7-20)21(15-28-33)24-29-31-32(30-24)16-19-12-10-18(14-27)11-13-19/h1-13,15H,16-17H2
InChIKeyOZRBZQHSZBFPTF-UHFFFAOYSA-N
MW467.53 g/mol
LogP4.88
Rot. Bonds7

About 4-[[5-[5-benzylsulfanyl-1-(2-fluorophenyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile

4-[[5-[5-benzylsulfanyl-1-(2-fluorophenyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile (PubChem CID 90034220) has the molecular formula C25H18FN7S and a molecular weight of 467.53 g/mol. Its IUPAC name is 4-[[5-[5-benzylsulfanyl-1-(2-fluorophenyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[5-benzylsulfanyl-1-(2-fluorophenyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile
PubChem CID90034220
Molecular FormulaC25H18FN7S
Molecular Weight467.53 g/mol
Exact Mass467.13
IUPAC Name4-[[5-[5-benzylsulfanyl-1-(2-fluorophenyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2nnc(-c3cnn(-c4ccccc4F)c3SCc3ccccc3)n2)cc1
InChIInChI=1S/C25H18FN7S/c26-22-8-4-5-9-23(22)33-25(34-17-20-6-2-1-3-7-20)21(15-28-33)24-29-31-32(30-24)16-19-12-10-18(14-27)11-13-19/h1-13,15H,16-17H2
InChIKeyOZRBZQHSZBFPTF-UHFFFAOYSA-N
XLogP4.88
TPSA85.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[[5-[5-benzylsulfanyl-1-(2-fluorophenyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[5-(1-benzyl-5-benzylsulfanylpyrazol-4-yl)tetrazol-2-yl]methyl]benzonitrile
CID 90029735
4-[[5-[5-benzylsulfanyl-1-(3-chlorophenyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile
CID 90028984
5-[5-benzylsulfanyl-1-(4-chlorophenyl)pyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole
CID 90029820
benzonitrile;4-[[5-[5-bromo-1-(2-chlorophenyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile
CID 90034058
2-benzyl-5-[5-benzylsulfanyl-1-(4-methoxyphenyl)pyrazol-4-yl]tetrazole
CID 90028196
5-[5-benzylsulfanyl-1-(3,4-dichlorophenyl)pyrazol-4-yl]-2-[(4-bromophenyl)methyl]tetrazole
CID 90029105
5-(1-benzyl-5-benzylsulfanylpyrazol-4-yl)-2-ethyltetrazole
CID 90027318
2-benzyl-5-[5-[[4-(2-benzyltetrazol-5-yl)-1-phenylpyrazol-5-yl]disulfanyl]-1-phenylpyrazol-4-yl]tetrazole
CID 90030007
4-[[5-[5-bromo-1-(2,4-dichlorophenyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile
CID 90029301
5-[5-benzylsulfanyl-1-(2-methylpropyl)pyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole
CID 90033907
4-[[5-(4-fluorophenyl)tetrazol-2-yl]methyl]benzonitrile
CID 7713290
4-[[5-[5-iodo-1-(2-methylpropyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile
CID 90030258

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[5-benzylsulfanyl-1-(2-fluorophenyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[5-benzylsulfanyl-1-(2-fluorophenyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile (CID 90034220) is 4-[[5-[5-benzylsulfanyl-1-(2-fluorophenyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[5-benzylsulfanyl-1-(2-fluorophenyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[5-benzylsulfanyl-1-(2-fluorophenyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile is N#Cc1ccc(Cn2nnc(-c3cnn(-c4ccccc4F)c3SCc3ccccc3)n2)cc1.
What is the InChIKey of 4-[[5-[5-benzylsulfanyl-1-(2-fluorophenyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile?
The InChIKey is OZRBZQHSZBFPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN7S/c26-22-8-4-5-9-23(22)33-25(34-17-20-6-2-1-3-7-20)21(15-28-33)24-29-31-32(30-24)16-19-12-10-18(14-27)11-13-19/h1-13,15H,16-17H2.
What are the key properties of 4-[[5-[5-benzylsulfanyl-1-(2-fluorophenyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile?
4-[[5-[5-benzylsulfanyl-1-(2-fluorophenyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile has a molecular weight of 467.53 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[5-benzylsulfanyl-1-(2-fluorophenyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile is sourced from PubChem (CID 90034220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).