1-benzyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]tetrazole

C24H17Cl3N6 — CID 24855147

IUPAC1-benzyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]tetrazole
SMILESCc1c(-c2nnnn2Cc2ccccc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C24H17Cl3N6/c1-15-22(24-28-30-31-32(24)14-16-5-3-2-4-6-16)29-33(21-12-11-19(26)13-20(21)27)23(15)17-7-9-18(25)10-8-17/h2-13H,14H2,1H3
InChIKeyQYKXCDPNEPAIMN-UHFFFAOYSA-N
MW495.80 g/mol
LogP6.51
Rot. Bonds5

About 1-benzyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]tetrazole

1-benzyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]tetrazole (PubChem CID 24855147) has the molecular formula C24H17Cl3N6 and a molecular weight of 495.80 g/mol. Its IUPAC name is 1-benzyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]tetrazole.

Molecular Properties

Compound Name1-benzyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]tetrazole
PubChem CID24855147
Molecular FormulaC24H17Cl3N6
Molecular Weight495.80 g/mol
Exact Mass494.06
IUPAC Name1-benzyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]tetrazole
SMILESCc1c(-c2nnnn2Cc2ccccc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C24H17Cl3N6/c1-15-22(24-28-30-31-32(24)14-16-5-3-2-4-6-16)29-33(21-12-11-19(26)13-20(21)27)23(15)17-7-9-18(25)10-8-17/h2-13H,14H2,1H3
InChIKeyQYKXCDPNEPAIMN-UHFFFAOYSA-N
XLogP6.51
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.80
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]tetrazole?
The IUPAC name of 1-benzyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]tetrazole (CID 24855147) is 1-benzyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]tetrazole.
What is the SMILES notation for 1-benzyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]tetrazole?
The canonical SMILES for 1-benzyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]tetrazole is Cc1c(-c2nnnn2Cc2ccccc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of 1-benzyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]tetrazole?
The InChIKey is QYKXCDPNEPAIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl3N6/c1-15-22(24-28-30-31-32(24)14-16-5-3-2-4-6-16)29-33(21-12-11-19(26)13-20(21)27)23(15)17-7-9-18(25)10-8-17/h2-13H,14H2,1H3.
What are the key properties of 1-benzyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]tetrazole?
1-benzyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]tetrazole has a molecular weight of 495.80 g/mol, XLogP of 6.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]tetrazole is sourced from PubChem (CID 24855147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).