2-benzyl-5-[5-chloro-1-(3,5-dimethylphenyl)pyrazol-4-yl]tetrazole

C19H17ClN6 — CID 90033633

IUPAC2-benzyl-5-[5-chloro-1-(3,5-dimethylphenyl)pyrazol-4-yl]tetrazole
SMILESCc1cc(C)cc(-n2ncc(-c3nnn(Cc4ccccc4)n3)c2Cl)c1
InChIInChI=1S/C19H17ClN6/c1-13-8-14(2)10-16(9-13)26-18(20)17(11-21-26)19-22-24-25(23-19)12-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3
InChIKeyIAANTESCHKPGMC-UHFFFAOYSA-N
MW364.84 g/mol
LogP3.84
Rot. Bonds4

About 2-benzyl-5-[5-chloro-1-(3,5-dimethylphenyl)pyrazol-4-yl]tetrazole

2-benzyl-5-[5-chloro-1-(3,5-dimethylphenyl)pyrazol-4-yl]tetrazole (PubChem CID 90033633) has the molecular formula C19H17ClN6 and a molecular weight of 364.84 g/mol. Its IUPAC name is 2-benzyl-5-[5-chloro-1-(3,5-dimethylphenyl)pyrazol-4-yl]tetrazole.

Molecular Properties

Compound Name2-benzyl-5-[5-chloro-1-(3,5-dimethylphenyl)pyrazol-4-yl]tetrazole
PubChem CID90033633
Molecular FormulaC19H17ClN6
Molecular Weight364.84 g/mol
Exact Mass364.12
IUPAC Name2-benzyl-5-[5-chloro-1-(3,5-dimethylphenyl)pyrazol-4-yl]tetrazole
SMILESCc1cc(C)cc(-n2ncc(-c3nnn(Cc4ccccc4)n3)c2Cl)c1
InChIInChI=1S/C19H17ClN6/c1-13-8-14(2)10-16(9-13)26-18(20)17(11-21-26)19-22-24-25(23-19)12-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3
InChIKeyIAANTESCHKPGMC-UHFFFAOYSA-N
XLogP3.84
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.84
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[5-chloro-1-(3,5-dimethylphenyl)pyrazol-4-yl]tetrazole?
The IUPAC name of 2-benzyl-5-[5-chloro-1-(3,5-dimethylphenyl)pyrazol-4-yl]tetrazole (CID 90033633) is 2-benzyl-5-[5-chloro-1-(3,5-dimethylphenyl)pyrazol-4-yl]tetrazole.
What is the SMILES notation for 2-benzyl-5-[5-chloro-1-(3,5-dimethylphenyl)pyrazol-4-yl]tetrazole?
The canonical SMILES for 2-benzyl-5-[5-chloro-1-(3,5-dimethylphenyl)pyrazol-4-yl]tetrazole is Cc1cc(C)cc(-n2ncc(-c3nnn(Cc4ccccc4)n3)c2Cl)c1.
What is the InChIKey of 2-benzyl-5-[5-chloro-1-(3,5-dimethylphenyl)pyrazol-4-yl]tetrazole?
The InChIKey is IAANTESCHKPGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6/c1-13-8-14(2)10-16(9-13)26-18(20)17(11-21-26)19-22-24-25(23-19)12-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3.
What are the key properties of 2-benzyl-5-[5-chloro-1-(3,5-dimethylphenyl)pyrazol-4-yl]tetrazole?
2-benzyl-5-[5-chloro-1-(3,5-dimethylphenyl)pyrazol-4-yl]tetrazole has a molecular weight of 364.84 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[5-chloro-1-(3,5-dimethylphenyl)pyrazol-4-yl]tetrazole is sourced from PubChem (CID 90033633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).