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

C20H17Cl3N6 — CID 24810232

IUPAC5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-propan-2-yltetrazole
SMILESCc1c(-c2nnn(C(C)C)n2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C20H17Cl3N6/c1-11(2)29-26-20(24-27-29)18-12(3)19(13-4-6-14(21)7-5-13)28(25-18)17-9-8-15(22)10-16(17)23/h4-11H,1-3H3
InChIKeyUKOSGONGUGSPNH-UHFFFAOYSA-N
MW447.76 g/mol
LogP6.04
Rot. Bonds4

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

5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-propan-2-yltetrazole (PubChem CID 24810232) 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-propan-2-yltetrazole.

Molecular Properties

Compound Name5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-propan-2-yltetrazole
PubChem CID24810232
Molecular FormulaC20H17Cl3N6
Molecular Weight447.76 g/mol
Exact Mass446.06
IUPAC Name5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-propan-2-yltetrazole
SMILESCc1c(-c2nnn(C(C)C)n2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C20H17Cl3N6/c1-11(2)29-26-20(24-27-29)18-12(3)19(13-4-6-14(21)7-5-13)28(25-18)17-9-8-15(22)10-16(17)23/h4-11H,1-3H3
InChIKeyUKOSGONGUGSPNH-UHFFFAOYSA-N
XLogP6.04
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.76
LogP ≤ 56.04
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-propan-2-yltetrazole?
The IUPAC name of 5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-propan-2-yltetrazole (CID 24810232) is 5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-propan-2-yltetrazole.
What is the SMILES notation for 5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-propan-2-yltetrazole?
The canonical SMILES for 5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-propan-2-yltetrazole is Cc1c(-c2nnn(C(C)C)n2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of 5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-propan-2-yltetrazole?
The InChIKey is UKOSGONGUGSPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl3N6/c1-11(2)29-26-20(24-27-29)18-12(3)19(13-4-6-14(21)7-5-13)28(25-18)17-9-8-15(22)10-16(17)23/h4-11H,1-3H3.
What are the key properties of 5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-propan-2-yltetrazole?
5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-propan-2-yltetrazole has a molecular weight of 447.76 g/mol, XLogP of 6.04, 4 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-propan-2-yltetrazole is sourced from PubChem (CID 24810232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).