N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propoxy]phenyl]-2-(4-methylphenyl)tetradecanamide

C35H48ClN5O2 — CID 59931891

IUPACN-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propoxy]phenyl]-2-(4-methylphenyl)tetradecanamide
SMILESCCCCCCCCCCCCC(C(=O)Nc1ccc(OCCCc2nc3c(Cl)c(C)[nH]n3n2)cc1)c1ccc(C)cc1
InChIInChI=1S/C35H48ClN5O2/c1-4-5-6-7-8-9-10-11-12-13-15-31(28-19-17-26(2)18-20-28)35(42)37-29-21-23-30(24-22-29)43-25-14-16-32-38-34-33(36)27(3)39-41(34)40-32/h17-24,31,39H,4-16,25H2,1-3H3,(H,37,42)
InChIKeyXBRAAUIEKLSVRK-UHFFFAOYSA-N
MW606.25 g/mol
LogP9.37
Rot. Bonds19

About N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propoxy]phenyl]-2-(4-methylphenyl)tetradecanamide

N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propoxy]phenyl]-2-(4-methylphenyl)tetradecanamide (PubChem CID 59931891) has the molecular formula C35H48ClN5O2 and a molecular weight of 606.25 g/mol. Its IUPAC name is N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propoxy]phenyl]-2-(4-methylphenyl)tetradecanamide.

Molecular Properties

Compound NameN-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propoxy]phenyl]-2-(4-methylphenyl)tetradecanamide
PubChem CID59931891
Molecular FormulaC35H48ClN5O2
Molecular Weight606.25 g/mol
Exact Mass605.35
IUPAC NameN-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propoxy]phenyl]-2-(4-methylphenyl)tetradecanamide
SMILESCCCCCCCCCCCCC(C(=O)Nc1ccc(OCCCc2nc3c(Cl)c(C)[nH]n3n2)cc1)c1ccc(C)cc1
InChIInChI=1S/C35H48ClN5O2/c1-4-5-6-7-8-9-10-11-12-13-15-31(28-19-17-26(2)18-20-28)35(42)37-29-21-23-30(24-22-29)43-25-14-16-32-38-34-33(36)27(3)39-41(34)40-32/h17-24,31,39H,4-16,25H2,1-3H3,(H,37,42)
InChIKeyXBRAAUIEKLSVRK-UHFFFAOYSA-N
XLogP9.37
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.25
LogP ≤ 59.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(butylsulfonylamino)phenoxy]-N-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]octanamide
CID 23547559
(2S)-N-(4-butoxyphenyl)-2-(4-methylphenoxy)propanamide
CID 8757338
2-[[3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylamino]methoxy]-N-hexadecylbutanamide
CID 20756372
7-chloro-6-methyl-2-propan-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazole;2-(2,4-dimethylphenoxy)-N-methyloctanamide
CID 90732244
N-(4-heptoxyphenyl)-2-(4-propan-2-ylphenoxy)propanamide
CID 4953734
1,5-dibromo-2,4-bis(4-octoxyphenyl)pentan-3-one
CID 150375508
N-(4-heptoxyphenyl)-2-(3-methylphenoxy)butanamide
CID 4951568
(2R)-N-(4-hexoxyphenyl)-2-(4-methoxyphenoxy)propanamide
CID 8757311
N,2-bis(4-methylphenyl)butanamide
CID 2750915
N-(4-butoxyphenyl)-2-(4-chlorophenoxy)propanamide
CID 4939762
N-[4-(4-methyl-N-(4-octoxyphenyl)anilino)phenyl]acetamide
CID 71261026
(2S)-2-bromo-N-(4-butoxyphenyl)butanamide
CID 95970141

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propoxy]phenyl]-2-(4-methylphenyl)tetradecanamide?
The IUPAC name of N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propoxy]phenyl]-2-(4-methylphenyl)tetradecanamide (CID 59931891) is N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propoxy]phenyl]-2-(4-methylphenyl)tetradecanamide.
What is the SMILES notation for N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propoxy]phenyl]-2-(4-methylphenyl)tetradecanamide?
The canonical SMILES for N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propoxy]phenyl]-2-(4-methylphenyl)tetradecanamide is CCCCCCCCCCCCC(C(=O)Nc1ccc(OCCCc2nc3c(Cl)c(C)[nH]n3n2)cc1)c1ccc(C)cc1.
What is the InChIKey of N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propoxy]phenyl]-2-(4-methylphenyl)tetradecanamide?
The InChIKey is XBRAAUIEKLSVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48ClN5O2/c1-4-5-6-7-8-9-10-11-12-13-15-31(28-19-17-26(2)18-20-28)35(42)37-29-21-23-30(24-22-29)43-25-14-16-32-38-34-33(36)27(3)39-41(34)40-32/h17-24,31,39H,4-16,25H2,1-3H3,(H,37,42).
What are the key properties of N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propoxy]phenyl]-2-(4-methylphenyl)tetradecanamide?
N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propoxy]phenyl]-2-(4-methylphenyl)tetradecanamide has a molecular weight of 606.25 g/mol, XLogP of 9.37, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propoxy]phenyl]-2-(4-methylphenyl)tetradecanamide is sourced from PubChem (CID 59931891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).