N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]phenyl]-2-[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]tetradecanamide

C48H58ClN5O3 — CID 59950302

IUPACN-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]phenyl]-2-[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]tetradecanamide
SMILESCCCCCCCCCCCCC(Oc1ccc(Cc2ccc(OCc3ccccc3)cc2)cc1)C(=O)Nc1ccc(CCCc2nnc3c(Cl)c(C)[nH]n23)cc1
InChIInChI=1S/C48H58ClN5O3/c1-3-4-5-6-7-8-9-10-11-15-20-44(48(55)50-41-28-22-37(23-29-41)19-16-21-45-51-52-47-46(49)36(2)53-54(45)47)57-43-32-26-39(27-33-43)34-38-24-30-42(31-25-38)56-35-40-17-13-12-14-18-40/h12-14,17-18,22-33,44,53H,3-11,15-16,19-21,34-35H2,1-2H3,(H,50,55)
InChIKeyCLJLPVOODBIDSE-UHFFFAOYSA-N
MW788.48 g/mol
LogP12.06
Rot. Bonds24

About N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]phenyl]-2-[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]tetradecanamide

N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]phenyl]-2-[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]tetradecanamide (PubChem CID 59950302) has the molecular formula C48H58ClN5O3 and a molecular weight of 788.48 g/mol. Its IUPAC name is N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]phenyl]-2-[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]tetradecanamide.

Molecular Properties

Compound NameN-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]phenyl]-2-[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]tetradecanamide
PubChem CID59950302
Molecular FormulaC48H58ClN5O3
Molecular Weight788.48 g/mol
Exact Mass787.42
IUPAC NameN-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]phenyl]-2-[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]tetradecanamide
SMILESCCCCCCCCCCCCC(Oc1ccc(Cc2ccc(OCc3ccccc3)cc2)cc1)C(=O)Nc1ccc(CCCc2nnc3c(Cl)c(C)[nH]n23)cc1
InChIInChI=1S/C48H58ClN5O3/c1-3-4-5-6-7-8-9-10-11-15-20-44(48(55)50-41-28-22-37(23-29-41)19-16-21-45-51-52-47-46(49)36(2)53-54(45)47)57-43-32-26-39(27-33-43)34-38-24-30-42(31-25-38)56-35-40-17-13-12-14-18-40/h12-14,17-18,22-33,44,53H,3-11,15-16,19-21,34-35H2,1-2H3,(H,50,55)
InChIKeyCLJLPVOODBIDSE-UHFFFAOYSA-N
XLogP12.06
TPSA93.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.48
LogP ≤ 512.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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)propyl]phenyl]-2-[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]tetradecanamide?
The IUPAC name of N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]phenyl]-2-[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]tetradecanamide (CID 59950302) is N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]phenyl]-2-[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]tetradecanamide.
What is the SMILES notation for N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]phenyl]-2-[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]tetradecanamide?
The canonical SMILES for N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]phenyl]-2-[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]tetradecanamide is CCCCCCCCCCCCC(Oc1ccc(Cc2ccc(OCc3ccccc3)cc2)cc1)C(=O)Nc1ccc(CCCc2nnc3c(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)propyl]phenyl]-2-[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]tetradecanamide?
The InChIKey is CLJLPVOODBIDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H58ClN5O3/c1-3-4-5-6-7-8-9-10-11-15-20-44(48(55)50-41-28-22-37(23-29-41)19-16-21-45-51-52-47-46(49)36(2)53-54(45)47)57-43-32-26-39(27-33-43)34-38-24-30-42(31-25-38)56-35-40-17-13-12-14-18-40/h12-14,17-18,22-33,44,53H,3-11,15-16,19-21,34-35H2,1-2H3,(H,50,55).
What are the key properties of N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]phenyl]-2-[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]tetradecanamide?
N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]phenyl]-2-[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]tetradecanamide has a molecular weight of 788.48 g/mol, XLogP of 12.06, 24 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)propyl]phenyl]-2-[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]tetradecanamide is sourced from PubChem (CID 59950302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).