hexadecyl 4-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3,5-dimethoxyanilino]-4-oxobutanoate

C36H56ClN5O5 — CID 58819710

IUPAChexadecyl 4-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3,5-dimethoxyanilino]-4-oxobutanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCC(=O)Nc1cc(OC)c(-c2nc3c(Cl)c(C(C)(C)C)[nH]n3n2)c(OC)c1
InChIInChI=1S/C36H56ClN5O5/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-47-30(44)22-21-29(43)38-26-24-27(45-5)31(28(25-26)46-6)34-39-35-32(37)33(36(2,3)4)40-42(35)41-34/h24-25,40H,7-23H2,1-6H3,(H,38,43)
InChIKeyCSVAMSGJNKXQRP-UHFFFAOYSA-N
MW674.33 g/mol
LogP9.44
Rot. Bonds22

About hexadecyl 4-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3,5-dimethoxyanilino]-4-oxobutanoate

hexadecyl 4-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3,5-dimethoxyanilino]-4-oxobutanoate (PubChem CID 58819710) has the molecular formula C36H56ClN5O5 and a molecular weight of 674.33 g/mol. Its IUPAC name is hexadecyl 4-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3,5-dimethoxyanilino]-4-oxobutanoate.

Molecular Properties

Compound Namehexadecyl 4-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3,5-dimethoxyanilino]-4-oxobutanoate
PubChem CID58819710
Molecular FormulaC36H56ClN5O5
Molecular Weight674.33 g/mol
Exact Mass673.40
IUPAC Namehexadecyl 4-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3,5-dimethoxyanilino]-4-oxobutanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCC(=O)Nc1cc(OC)c(-c2nc3c(Cl)c(C(C)(C)C)[nH]n3n2)c(OC)c1
InChIInChI=1S/C36H56ClN5O5/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-47-30(44)22-21-29(43)38-26-24-27(45-5)31(28(25-26)46-6)34-39-35-32(37)33(36(2,3)4)40-42(35)41-34/h24-25,40H,7-23H2,1-6H3,(H,38,43)
InChIKeyCSVAMSGJNKXQRP-UHFFFAOYSA-N
XLogP9.44
TPSA119.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.33
LogP ≤ 59.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze hexadecyl 4-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3,5-dimethoxyanilino]-4-oxobutanoate with MolForge

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Related Compounds

methyl 3-[[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3,5-dimethoxyphenyl]carbamoyloxy]propanoate
CID 71205136
N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(octadecanoylamino)phenyl]octadecanamide
CID 58819512
methyl 4-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-4-methylanilino]-4-oxobutanoate
CID 71205146
N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-3-(tetradecanoylamino)benzamide
CID 58819546
[3-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-3-oxopropyl] acetate
CID 71205099
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
methyl N-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3-methoxyphenyl]carbamate
CID 71205060
N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-4-chloro-3-tetradecoxybenzamide
CID 58819573
N-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-3-heptyldodecanamide
CID 23380002
N-[2-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-2-oxoethyl]-N-methylhexadecanamide
CID 58819813
methyl 4-[5-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-2-(dimethylamino)anilino]-4-oxobutanoate
CID 71205122
dodecyl 3-[[2-acetyloxy-5-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]carbamoylamino]-2-methylpropanoate
CID 58819552

Frequently Asked Questions

What is the IUPAC name of hexadecyl 4-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3,5-dimethoxyanilino]-4-oxobutanoate?
The IUPAC name of hexadecyl 4-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3,5-dimethoxyanilino]-4-oxobutanoate (CID 58819710) is hexadecyl 4-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3,5-dimethoxyanilino]-4-oxobutanoate.
What is the SMILES notation for hexadecyl 4-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3,5-dimethoxyanilino]-4-oxobutanoate?
The canonical SMILES for hexadecyl 4-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3,5-dimethoxyanilino]-4-oxobutanoate is CCCCCCCCCCCCCCCCOC(=O)CCC(=O)Nc1cc(OC)c(-c2nc3c(Cl)c(C(C)(C)C)[nH]n3n2)c(OC)c1.
What is the InChIKey of hexadecyl 4-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3,5-dimethoxyanilino]-4-oxobutanoate?
The InChIKey is CSVAMSGJNKXQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H56ClN5O5/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-47-30(44)22-21-29(43)38-26-24-27(45-5)31(28(25-26)46-6)34-39-35-32(37)33(36(2,3)4)40-42(35)41-34/h24-25,40H,7-23H2,1-6H3,(H,38,43).
What are the key properties of hexadecyl 4-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3,5-dimethoxyanilino]-4-oxobutanoate?
hexadecyl 4-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3,5-dimethoxyanilino]-4-oxobutanoate has a molecular weight of 674.33 g/mol, XLogP of 9.44, 22 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 4-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3,5-dimethoxyanilino]-4-oxobutanoate is sourced from PubChem (CID 58819710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).