4-[[5-[5-bromo-1-(2,4-dichlorophenyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile

C18H10BrCl2N7 — CID 90029301

IUPAC4-[[5-[5-bromo-1-(2,4-dichlorophenyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2nnc(-c3cnn(-c4ccc(Cl)cc4Cl)c3Br)n2)cc1
InChIInChI=1S/C18H10BrCl2N7/c19-17-14(9-23-28(17)16-6-5-13(20)7-15(16)21)18-24-26-27(25-18)10-12-3-1-11(8-22)2-4-12/h1-7,9H,10H2
InChIKeyIFFDYRPSYRVDAP-UHFFFAOYSA-N
MW475.14 g/mol
LogP4.52
Rot. Bonds4

About 4-[[5-[5-bromo-1-(2,4-dichlorophenyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile

4-[[5-[5-bromo-1-(2,4-dichlorophenyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile (PubChem CID 90029301) has the molecular formula C18H10BrCl2N7 and a molecular weight of 475.14 g/mol. Its IUPAC name is 4-[[5-[5-bromo-1-(2,4-dichlorophenyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[5-bromo-1-(2,4-dichlorophenyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile
PubChem CID90029301
Molecular FormulaC18H10BrCl2N7
Molecular Weight475.14 g/mol
Exact Mass472.96
IUPAC Name4-[[5-[5-bromo-1-(2,4-dichlorophenyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2nnc(-c3cnn(-c4ccc(Cl)cc4Cl)c3Br)n2)cc1
InChIInChI=1S/C18H10BrCl2N7/c19-17-14(9-23-28(17)16-6-5-13(20)7-15(16)21)18-24-26-27(25-18)10-12-3-1-11(8-22)2-4-12/h1-7,9H,10H2
InChIKeyIFFDYRPSYRVDAP-UHFFFAOYSA-N
XLogP4.52
TPSA85.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.14
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[5-bromo-1-(2,4-dichlorophenyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[5-bromo-1-(2,4-dichlorophenyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile (CID 90029301) is 4-[[5-[5-bromo-1-(2,4-dichlorophenyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[5-bromo-1-(2,4-dichlorophenyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[5-bromo-1-(2,4-dichlorophenyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile is N#Cc1ccc(Cn2nnc(-c3cnn(-c4ccc(Cl)cc4Cl)c3Br)n2)cc1.
What is the InChIKey of 4-[[5-[5-bromo-1-(2,4-dichlorophenyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile?
The InChIKey is IFFDYRPSYRVDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10BrCl2N7/c19-17-14(9-23-28(17)16-6-5-13(20)7-15(16)21)18-24-26-27(25-18)10-12-3-1-11(8-22)2-4-12/h1-7,9H,10H2.
What are the key properties of 4-[[5-[5-bromo-1-(2,4-dichlorophenyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile?
4-[[5-[5-bromo-1-(2,4-dichlorophenyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile has a molecular weight of 475.14 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[5-bromo-1-(2,4-dichlorophenyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile is sourced from PubChem (CID 90029301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).