dodecyl 3-[[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]carbamoylamino]-2,2-dimethylpropanoate

C32H49ClN6O3 — CID 58819824

IUPACdodecyl 3-[[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]carbamoylamino]-2,2-dimethylpropanoate
SMILESCCCCCCCCCCCCOC(=O)C(C)(C)CNC(=O)Nc1cccc(-c2nc3c(Cl)c(C(C)(C)C)[nH]n3n2)c1
InChIInChI=1S/C32H49ClN6O3/c1-7-8-9-10-11-12-13-14-15-16-20-42-29(40)32(5,6)22-34-30(41)35-24-19-17-18-23(21-24)27-36-28-25(33)26(31(2,3)4)37-39(28)38-27/h17-19,21,37H,7-16,20,22H2,1-6H3,(H2,34,35,41)
InChIKeyKNCJENQPSMBYCX-UHFFFAOYSA-N
MW601.24 g/mol
LogP8.29
Rot. Bonds16

About dodecyl 3-[[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]carbamoylamino]-2,2-dimethylpropanoate

dodecyl 3-[[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]carbamoylamino]-2,2-dimethylpropanoate (PubChem CID 58819824) has the molecular formula C32H49ClN6O3 and a molecular weight of 601.24 g/mol. Its IUPAC name is dodecyl 3-[[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]carbamoylamino]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namedodecyl 3-[[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]carbamoylamino]-2,2-dimethylpropanoate
PubChem CID58819824
Molecular FormulaC32H49ClN6O3
Molecular Weight601.24 g/mol
Exact Mass600.36
IUPAC Namedodecyl 3-[[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]carbamoylamino]-2,2-dimethylpropanoate
SMILESCCCCCCCCCCCCOC(=O)C(C)(C)CNC(=O)Nc1cccc(-c2nc3c(Cl)c(C(C)(C)C)[nH]n3n2)c1
InChIInChI=1S/C32H49ClN6O3/c1-7-8-9-10-11-12-13-14-15-16-20-42-29(40)32(5,6)22-34-30(41)35-24-19-17-18-23(21-24)27-36-28-25(33)26(31(2,3)4)37-39(28)38-27/h17-19,21,37H,7-16,20,22H2,1-6H3,(H2,34,35,41)
InChIKeyKNCJENQPSMBYCX-UHFFFAOYSA-N
XLogP8.29
TPSA113.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.24
LogP ≤ 58.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dodecyl 3-[[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]carbamoylamino]-2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dodecyl 3-[[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]carbamoylamino]-2,2-dimethylpropanoate?
The IUPAC name of dodecyl 3-[[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]carbamoylamino]-2,2-dimethylpropanoate (CID 58819824) is dodecyl 3-[[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]carbamoylamino]-2,2-dimethylpropanoate.
What is the SMILES notation for dodecyl 3-[[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]carbamoylamino]-2,2-dimethylpropanoate?
The canonical SMILES for dodecyl 3-[[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]carbamoylamino]-2,2-dimethylpropanoate is CCCCCCCCCCCCOC(=O)C(C)(C)CNC(=O)Nc1cccc(-c2nc3c(Cl)c(C(C)(C)C)[nH]n3n2)c1.
What is the InChIKey of dodecyl 3-[[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]carbamoylamino]-2,2-dimethylpropanoate?
The InChIKey is KNCJENQPSMBYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49ClN6O3/c1-7-8-9-10-11-12-13-14-15-16-20-42-29(40)32(5,6)22-34-30(41)35-24-19-17-18-23(21-24)27-36-28-25(33)26(31(2,3)4)37-39(28)38-27/h17-19,21,37H,7-16,20,22H2,1-6H3,(H2,34,35,41).
What are the key properties of dodecyl 3-[[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]carbamoylamino]-2,2-dimethylpropanoate?
dodecyl 3-[[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]carbamoylamino]-2,2-dimethylpropanoate has a molecular weight of 601.24 g/mol, XLogP of 8.29, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 3-[[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]carbamoylamino]-2,2-dimethylpropanoate is sourced from PubChem (CID 58819824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).