7-chloro-2-[3-[1-(2,4-dimethylphenoxy)pentoxymethylamino]phenyl]-N-methyl-5H-pyrazolo[1,5-b][1,2,4]triazole-6-carboxamide

C26H31ClN6O3 — CID 20749657

IUPAC7-chloro-2-[3-[1-(2,4-dimethylphenoxy)pentoxymethylamino]phenyl]-N-methyl-5H-pyrazolo[1,5-b][1,2,4]triazole-6-carboxamide
SMILESCCCCC(OCNc1cccc(-c2nc3c(Cl)c(C(=O)NC)[nH]n3n2)c1)Oc1ccc(C)cc1C
InChIInChI=1S/C26H31ClN6O3/c1-5-6-10-21(36-20-12-11-16(2)13-17(20)3)35-15-29-19-9-7-8-18(14-19)24-30-25-22(27)23(26(34)28-4)31-33(25)32-24/h7-9,11-14,21,29,31H,5-6,10,15H2,1-4H3,(H,28,34)
InChIKeyPPQXEINVNMQGQF-UHFFFAOYSA-N
MW511.03 g/mol
LogP5.34
Rot. Bonds11

About 7-chloro-2-[3-[1-(2,4-dimethylphenoxy)pentoxymethylamino]phenyl]-N-methyl-5H-pyrazolo[1,5-b][1,2,4]triazole-6-carboxamide

7-chloro-2-[3-[1-(2,4-dimethylphenoxy)pentoxymethylamino]phenyl]-N-methyl-5H-pyrazolo[1,5-b][1,2,4]triazole-6-carboxamide (PubChem CID 20749657) has the molecular formula C26H31ClN6O3 and a molecular weight of 511.03 g/mol. Its IUPAC name is 7-chloro-2-[3-[1-(2,4-dimethylphenoxy)pentoxymethylamino]phenyl]-N-methyl-5H-pyrazolo[1,5-b][1,2,4]triazole-6-carboxamide.

Molecular Properties

Compound Name7-chloro-2-[3-[1-(2,4-dimethylphenoxy)pentoxymethylamino]phenyl]-N-methyl-5H-pyrazolo[1,5-b][1,2,4]triazole-6-carboxamide
PubChem CID20749657
Molecular FormulaC26H31ClN6O3
Molecular Weight511.03 g/mol
Exact Mass510.21
IUPAC Name7-chloro-2-[3-[1-(2,4-dimethylphenoxy)pentoxymethylamino]phenyl]-N-methyl-5H-pyrazolo[1,5-b][1,2,4]triazole-6-carboxamide
SMILESCCCCC(OCNc1cccc(-c2nc3c(Cl)c(C(=O)NC)[nH]n3n2)c1)Oc1ccc(C)cc1C
InChIInChI=1S/C26H31ClN6O3/c1-5-6-10-21(36-20-12-11-16(2)13-17(20)3)35-15-29-19-9-7-8-18(14-19)24-30-25-22(27)23(26(34)28-4)31-33(25)32-24/h7-9,11-14,21,29,31H,5-6,10,15H2,1-4H3,(H,28,34)
InChIKeyPPQXEINVNMQGQF-UHFFFAOYSA-N
XLogP5.34
TPSA105.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.03
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 7-chloro-2-[3-[1-(2,4-dimethylphenoxy)pentoxymethylamino]phenyl]-N-methyl-5H-pyrazolo[1,5-b][1,2,4]triazole-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[3-[1-(2,4-dimethylphenoxy)pentoxymethylamino]phenyl]-N-methyl-5H-pyrazolo[1,5-b][1,2,4]triazole-6-carboxamide?
The IUPAC name of 7-chloro-2-[3-[1-(2,4-dimethylphenoxy)pentoxymethylamino]phenyl]-N-methyl-5H-pyrazolo[1,5-b][1,2,4]triazole-6-carboxamide (CID 20749657) is 7-chloro-2-[3-[1-(2,4-dimethylphenoxy)pentoxymethylamino]phenyl]-N-methyl-5H-pyrazolo[1,5-b][1,2,4]triazole-6-carboxamide.
What is the SMILES notation for 7-chloro-2-[3-[1-(2,4-dimethylphenoxy)pentoxymethylamino]phenyl]-N-methyl-5H-pyrazolo[1,5-b][1,2,4]triazole-6-carboxamide?
The canonical SMILES for 7-chloro-2-[3-[1-(2,4-dimethylphenoxy)pentoxymethylamino]phenyl]-N-methyl-5H-pyrazolo[1,5-b][1,2,4]triazole-6-carboxamide is CCCCC(OCNc1cccc(-c2nc3c(Cl)c(C(=O)NC)[nH]n3n2)c1)Oc1ccc(C)cc1C.
What is the InChIKey of 7-chloro-2-[3-[1-(2,4-dimethylphenoxy)pentoxymethylamino]phenyl]-N-methyl-5H-pyrazolo[1,5-b][1,2,4]triazole-6-carboxamide?
The InChIKey is PPQXEINVNMQGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN6O3/c1-5-6-10-21(36-20-12-11-16(2)13-17(20)3)35-15-29-19-9-7-8-18(14-19)24-30-25-22(27)23(26(34)28-4)31-33(25)32-24/h7-9,11-14,21,29,31H,5-6,10,15H2,1-4H3,(H,28,34).
What are the key properties of 7-chloro-2-[3-[1-(2,4-dimethylphenoxy)pentoxymethylamino]phenyl]-N-methyl-5H-pyrazolo[1,5-b][1,2,4]triazole-6-carboxamide?
7-chloro-2-[3-[1-(2,4-dimethylphenoxy)pentoxymethylamino]phenyl]-N-methyl-5H-pyrazolo[1,5-b][1,2,4]triazole-6-carboxamide has a molecular weight of 511.03 g/mol, XLogP of 5.34, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[3-[1-(2,4-dimethylphenoxy)pentoxymethylamino]phenyl]-N-methyl-5H-pyrazolo[1,5-b][1,2,4]triazole-6-carboxamide is sourced from PubChem (CID 20749657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).