3-(3,5-dichlorophenyl)-N-[4-(2,4-dimethylphenoxy)butyl]-7-(4-methylphenoxy)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide

C30H29Cl2N5O3 — CID 20749614

IUPAC3-(3,5-dichlorophenyl)-N-[4-(2,4-dimethylphenoxy)butyl]-7-(4-methylphenoxy)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide
SMILESCc1ccc(Oc2c(C(=O)NCCCCOc3ccc(C)cc3C)[nH]n3c(-c4cc(Cl)cc(Cl)c4)nnc23)cc1
InChIInChI=1S/C30H29Cl2N5O3/c1-18-6-9-24(10-7-18)40-27-26(30(38)33-12-4-5-13-39-25-11-8-19(2)14-20(25)3)36-37-28(34-35-29(27)37)21-15-22(31)17-23(32)16-21/h6-11,14-17,36H,4-5,12-13H2,1-3H3,(H,33,38)
InChIKeyPKKLNYQRDOTVFT-UHFFFAOYSA-N
MW578.50 g/mol
LogP7.34
Rot. Bonds10

About 3-(3,5-dichlorophenyl)-N-[4-(2,4-dimethylphenoxy)butyl]-7-(4-methylphenoxy)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide

3-(3,5-dichlorophenyl)-N-[4-(2,4-dimethylphenoxy)butyl]-7-(4-methylphenoxy)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide (PubChem CID 20749614) has the molecular formula C30H29Cl2N5O3 and a molecular weight of 578.50 g/mol. Its IUPAC name is 3-(3,5-dichlorophenyl)-N-[4-(2,4-dimethylphenoxy)butyl]-7-(4-methylphenoxy)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide.

Molecular Properties

Compound Name3-(3,5-dichlorophenyl)-N-[4-(2,4-dimethylphenoxy)butyl]-7-(4-methylphenoxy)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide
PubChem CID20749614
Molecular FormulaC30H29Cl2N5O3
Molecular Weight578.50 g/mol
Exact Mass577.16
IUPAC Name3-(3,5-dichlorophenyl)-N-[4-(2,4-dimethylphenoxy)butyl]-7-(4-methylphenoxy)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide
SMILESCc1ccc(Oc2c(C(=O)NCCCCOc3ccc(C)cc3C)[nH]n3c(-c4cc(Cl)cc(Cl)c4)nnc23)cc1
InChIInChI=1S/C30H29Cl2N5O3/c1-18-6-9-24(10-7-18)40-27-26(30(38)33-12-4-5-13-39-25-11-8-19(2)14-20(25)3)36-37-28(34-35-29(27)37)21-15-22(31)17-23(32)16-21/h6-11,14-17,36H,4-5,12-13H2,1-3H3,(H,33,38)
InChIKeyPKKLNYQRDOTVFT-UHFFFAOYSA-N
XLogP7.34
TPSA93.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.50
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichlorophenyl)-N-[4-(2,4-dimethylphenoxy)butyl]-7-(4-methylphenoxy)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide?
The IUPAC name of 3-(3,5-dichlorophenyl)-N-[4-(2,4-dimethylphenoxy)butyl]-7-(4-methylphenoxy)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide (CID 20749614) is 3-(3,5-dichlorophenyl)-N-[4-(2,4-dimethylphenoxy)butyl]-7-(4-methylphenoxy)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide.
What is the SMILES notation for 3-(3,5-dichlorophenyl)-N-[4-(2,4-dimethylphenoxy)butyl]-7-(4-methylphenoxy)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide?
The canonical SMILES for 3-(3,5-dichlorophenyl)-N-[4-(2,4-dimethylphenoxy)butyl]-7-(4-methylphenoxy)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide is Cc1ccc(Oc2c(C(=O)NCCCCOc3ccc(C)cc3C)[nH]n3c(-c4cc(Cl)cc(Cl)c4)nnc23)cc1.
What is the InChIKey of 3-(3,5-dichlorophenyl)-N-[4-(2,4-dimethylphenoxy)butyl]-7-(4-methylphenoxy)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide?
The InChIKey is PKKLNYQRDOTVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29Cl2N5O3/c1-18-6-9-24(10-7-18)40-27-26(30(38)33-12-4-5-13-39-25-11-8-19(2)14-20(25)3)36-37-28(34-35-29(27)37)21-15-22(31)17-23(32)16-21/h6-11,14-17,36H,4-5,12-13H2,1-3H3,(H,33,38).
What are the key properties of 3-(3,5-dichlorophenyl)-N-[4-(2,4-dimethylphenoxy)butyl]-7-(4-methylphenoxy)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide?
3-(3,5-dichlorophenyl)-N-[4-(2,4-dimethylphenoxy)butyl]-7-(4-methylphenoxy)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide has a molecular weight of 578.50 g/mol, XLogP of 7.34, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichlorophenyl)-N-[4-(2,4-dimethylphenoxy)butyl]-7-(4-methylphenoxy)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide is sourced from PubChem (CID 20749614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).