N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propoxy]phenyl]-2-(2,4-dimethylphenoxy)butanamide

C26H30ClN5O3 — CID 18737827

About N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propoxy]phenyl]-2-(2,4-dimethylphenoxy)butanamide

N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propoxy]phenyl]-2-(2,4-dimethylphenoxy)butanamide (PubChem CID 18737827) has the molecular formula C26H30ClN5O3 and a molecular weight of 496.01 g/mol. Its IUPAC name is N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propoxy]phenyl]-2-(2,4-dimethylphenoxy)butanamide.

Molecular Properties

• Compound Name: N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propoxy]phenyl]-2-(2,4-dimethylphenoxy)butanamide
• PubChem CID: 18737827
• Molecular Formula: C26H30ClN5O3
• Molecular Weight: 496.01 g/mol
• Exact Mass: 495.20
• IUPAC Name: N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propoxy]phenyl]-2-(2,4-dimethylphenoxy)butanamide
• SMILES: CCC(Oc1ccc(C)cc1C)C(=O)Nc1ccc(OCCCc2nnc3c(Cl)c(C)[nH]n23)cc1
• InChI: InChI=1S/C26H30ClN5O3/c1-5-21(35-22-13-8-16(2)15-17(22)3)26(33)28-19-9-11-20(12-10-19)34-14-6-7-23-29-30-25-24(27)18(4)31-32(23)25/h8-13,15,21,31H,5-7,14H2,1-4H3,(H,28,33)
• InChIKey: QYTJZXVMYNMCCR-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 93.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.01
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propoxy]phenyl]-2-(2,4-dimethylphenoxy)butanamide?

The IUPAC name of N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propoxy]phenyl]-2-(2,4-dimethylphenoxy)butanamide (CID 18737827) is N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propoxy]phenyl]-2-(2,4-dimethylphenoxy)butanamide.

What is the SMILES notation for N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propoxy]phenyl]-2-(2,4-dimethylphenoxy)butanamide?

The canonical SMILES for N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propoxy]phenyl]-2-(2,4-dimethylphenoxy)butanamide is CCC(Oc1ccc(C)cc1C)C(=O)Nc1ccc(OCCCc2nnc3c(Cl)c(C)[nH]n23)cc1.

What is the InChIKey of N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propoxy]phenyl]-2-(2,4-dimethylphenoxy)butanamide?

The InChIKey is QYTJZXVMYNMCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O3/c1-5-21(35-22-13-8-16(2)15-17(22)3)26(33)28-19-9-11-20(12-10-19)34-14-6-7-23-29-30-25-24(27)18(4)31-32(23)25/h8-13,15,21,31H,5-7,14H2,1-4H3,(H,28,33).

What are the key properties of N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propoxy]phenyl]-2-(2,4-dimethylphenoxy)butanamide?

N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propoxy]phenyl]-2-(2,4-dimethylphenoxy)butanamide has a molecular weight of 496.01 g/mol, XLogP of 5.44, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propoxy]phenyl]-2-(2,4-dimethylphenoxy)butanamide is sourced from PubChem (CID 18737827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).