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

C20H17Cl3N6 — CID 24810086

IUPAC5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-propyltetrazole
SMILESCCCn1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)n1
InChIInChI=1S/C20H17Cl3N6/c1-3-10-28-26-20(24-27-28)18-12(2)19(13-4-6-14(21)7-5-13)29(25-18)17-9-8-15(22)11-16(17)23/h4-9,11H,3,10H2,1-2H3
InChIKeyXZXMSUJTNZCBOD-UHFFFAOYSA-N
MW447.76 g/mol
LogP5.87
Rot. Bonds5

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

5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-propyltetrazole (PubChem CID 24810086) has the molecular formula C20H17Cl3N6 and a molecular weight of 447.76 g/mol. Its IUPAC name is 5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-propyltetrazole.

Molecular Properties

Compound Name5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-propyltetrazole
PubChem CID24810086
Molecular FormulaC20H17Cl3N6
Molecular Weight447.76 g/mol
Exact Mass446.06
IUPAC Name5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-propyltetrazole
SMILESCCCn1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)n1
InChIInChI=1S/C20H17Cl3N6/c1-3-10-28-26-20(24-27-28)18-12(2)19(13-4-6-14(21)7-5-13)29(25-18)17-9-8-15(22)11-16(17)23/h4-9,11H,3,10H2,1-2H3
InChIKeyXZXMSUJTNZCBOD-UHFFFAOYSA-N
XLogP5.87
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.76
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-propyltetrazole?
The IUPAC name of 5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-propyltetrazole (CID 24810086) is 5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-propyltetrazole.
What is the SMILES notation for 5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-propyltetrazole?
The canonical SMILES for 5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-propyltetrazole is CCCn1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)n1.
What is the InChIKey of 5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-propyltetrazole?
The InChIKey is XZXMSUJTNZCBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl3N6/c1-3-10-28-26-20(24-27-28)18-12(2)19(13-4-6-14(21)7-5-13)29(25-18)17-9-8-15(22)11-16(17)23/h4-9,11H,3,10H2,1-2H3.
What are the key properties of 5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-propyltetrazole?
5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-propyltetrazole has a molecular weight of 447.76 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-propyltetrazole is sourced from PubChem (CID 24810086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).