N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(methylcarbamoylamino)phenoxy]dodecanamide

About N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(methylcarbamoylamino)phenoxy]dodecanamide

N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(methylcarbamoylamino)phenoxy]dodecanamide (PubChem CID 20690068) has the molecular formula C34H54ClN7O3 and a molecular weight of 644.31 g/mol. Its IUPAC name is N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(methylcarbamoylamino)phenoxy]dodecanamide.

Molecular Properties

Compound Name	N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(methylcarbamoylamino)phenoxy]dodecanamide
PubChem CID	20690068
Molecular Formula	C34H54ClN7O3
Molecular Weight	644.31 g/mol
Exact Mass	643.40
IUPAC Name	N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(methylcarbamoylamino)phenoxy]dodecanamide
SMILES	CCCCCCCCCCC(Oc1ccccc1NC(=O)NC)C(=O)NC(C)(C)C(C)(C)c1nnc2c(Cl)c(C(C)(C)C)[nH]n12
InChI	InChI=1S/C34H54ClN7O3/c1-10-11-12-13-14-15-16-17-22-25(45-24-21-19-18-20-23(24)37-31(44)36-9)29(43)38-34(7,8)33(5,6)30-40-39-28-26(35)27(32(2,3)4)41-42(28)30/h18-21,25,41H,10-17,22H2,1-9H3,(H,38,43)(H2,36,37,44)
InChIKey	UJRPDYPRRNFERQ-UHFFFAOYSA-N
XLogP	7.91
TPSA	125.44 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	16
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.31
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(methylcarbamoylamino)phenoxy]dodecanamide?

The IUPAC name of N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(methylcarbamoylamino)phenoxy]dodecanamide (CID 20690068) is N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(methylcarbamoylamino)phenoxy]dodecanamide.

What is the SMILES notation for N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(methylcarbamoylamino)phenoxy]dodecanamide?

The canonical SMILES for N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(methylcarbamoylamino)phenoxy]dodecanamide is CCCCCCCCCCC(Oc1ccccc1NC(=O)NC)C(=O)NC(C)(C)C(C)(C)c1nnc2c(Cl)c(C(C)(C)C)[nH]n12.

What is the InChIKey of N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(methylcarbamoylamino)phenoxy]dodecanamide?

The InChIKey is UJRPDYPRRNFERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54ClN7O3/c1-10-11-12-13-14-15-16-17-22-25(45-24-21-19-18-20-23(24)37-31(44)36-9)29(43)38-34(7,8)33(5,6)30-40-39-28-26(35)27(32(2,3)4)41-42(28)30/h18-21,25,41H,10-17,22H2,1-9H3,(H,38,43)(H2,36,37,44).

What are the key properties of N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(methylcarbamoylamino)phenoxy]dodecanamide?

N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(methylcarbamoylamino)phenoxy]dodecanamide has a molecular weight of 644.31 g/mol, XLogP of 7.91, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(methylcarbamoylamino)phenoxy]dodecanamide is sourced from PubChem (CID 20690068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).