[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-piperidin-1-ylmethanone

C24H21Cl3N6O — CID 46231207

IUPAC[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-piperidin-1-ylmethanone
SMILESO=C(c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1Cn1cncn1)N1CCCCC1
InChIInChI=1S/C24H21Cl3N6O/c25-17-6-4-16(5-7-17)23-19(13-32-15-28-14-29-32)22(24(34)31-10-2-1-3-11-31)30-33(23)21-9-8-18(26)12-20(21)27/h4-9,12,14-15H,1-3,10-11,13H2
InChIKeyGTJMZPYQGHCWCX-UHFFFAOYSA-N
MW515.83 g/mol
LogP5.77
Rot. Bonds5

About [5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-piperidin-1-ylmethanone

[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-piperidin-1-ylmethanone (PubChem CID 46231207) has the molecular formula C24H21Cl3N6O and a molecular weight of 515.83 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-piperidin-1-ylmethanone
PubChem CID46231207
Molecular FormulaC24H21Cl3N6O
Molecular Weight515.83 g/mol
Exact Mass514.08
IUPAC Name[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-piperidin-1-ylmethanone
SMILESO=C(c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1Cn1cncn1)N1CCCCC1
InChIInChI=1S/C24H21Cl3N6O/c25-17-6-4-16(5-7-17)23-19(13-32-15-28-14-29-32)22(24(34)31-10-2-1-3-11-31)30-33(23)21-9-8-18(26)12-20(21)27/h4-9,12,14-15H,1-3,10-11,13H2
InChIKeyGTJMZPYQGHCWCX-UHFFFAOYSA-N
XLogP5.77
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.83
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-piperidin-1-ylmethanone?
The IUPAC name of [5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-piperidin-1-ylmethanone (CID 46231207) is [5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-piperidin-1-ylmethanone is O=C(c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1Cn1cncn1)N1CCCCC1.
What is the InChIKey of [5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-piperidin-1-ylmethanone?
The InChIKey is GTJMZPYQGHCWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl3N6O/c25-17-6-4-16(5-7-17)23-19(13-32-15-28-14-29-32)22(24(34)31-10-2-1-3-11-31)30-33(23)21-9-8-18(26)12-20(21)27/h4-9,12,14-15H,1-3,10-11,13H2.
What are the key properties of [5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-piperidin-1-ylmethanone?
[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-piperidin-1-ylmethanone has a molecular weight of 515.83 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 46231207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).