N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(3-pentadecylphenoxy)acetamide

C34H54ClN5O2 — CID 20600262

IUPACN-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(3-pentadecylphenoxy)acetamide
SMILESCCCCCCCCCCCCCCCc1cccc(OCC(=O)NC(C)(C)C(C)(C)c2nnc3c(Cl)c(C)[nH]n23)c1
InChIInChI=1S/C34H54ClN5O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-21-27-22-20-23-28(24-27)42-25-29(41)36-34(5,6)33(3,4)32-38-37-31-30(35)26(2)39-40(31)32/h20,22-24,39H,7-19,21,25H2,1-6H3,(H,36,41)
InChIKeyJNPKEMNTVGTRFY-UHFFFAOYSA-N
MW600.29 g/mol
LogP8.90
Rot. Bonds20

About N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(3-pentadecylphenoxy)acetamide

N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(3-pentadecylphenoxy)acetamide (PubChem CID 20600262) has the molecular formula C34H54ClN5O2 and a molecular weight of 600.29 g/mol. Its IUPAC name is N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(3-pentadecylphenoxy)acetamide.

Molecular Properties

Compound NameN-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(3-pentadecylphenoxy)acetamide
PubChem CID20600262
Molecular FormulaC34H54ClN5O2
Molecular Weight600.29 g/mol
Exact Mass599.40
IUPAC NameN-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(3-pentadecylphenoxy)acetamide
SMILESCCCCCCCCCCCCCCCc1cccc(OCC(=O)NC(C)(C)C(C)(C)c2nnc3c(Cl)c(C)[nH]n23)c1
InChIInChI=1S/C34H54ClN5O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-21-27-22-20-23-28(24-27)42-25-29(41)36-34(5,6)33(3,4)32-38-37-31-30(35)26(2)39-40(31)32/h20,22-24,39H,7-19,21,25H2,1-6H3,(H,36,41)
InChIKeyJNPKEMNTVGTRFY-UHFFFAOYSA-N
XLogP8.90
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.29
LogP ≤ 58.90
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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Frequently Asked Questions

What is the IUPAC name of N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(3-pentadecylphenoxy)acetamide?
The IUPAC name of N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(3-pentadecylphenoxy)acetamide (CID 20600262) is N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(3-pentadecylphenoxy)acetamide.
What is the SMILES notation for N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(3-pentadecylphenoxy)acetamide?
The canonical SMILES for N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(3-pentadecylphenoxy)acetamide is CCCCCCCCCCCCCCCc1cccc(OCC(=O)NC(C)(C)C(C)(C)c2nnc3c(Cl)c(C)[nH]n23)c1.
What is the InChIKey of N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(3-pentadecylphenoxy)acetamide?
The InChIKey is JNPKEMNTVGTRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54ClN5O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-21-27-22-20-23-28(24-27)42-25-29(41)36-34(5,6)33(3,4)32-38-37-31-30(35)26(2)39-40(31)32/h20,22-24,39H,7-19,21,25H2,1-6H3,(H,36,41).
What are the key properties of N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(3-pentadecylphenoxy)acetamide?
N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(3-pentadecylphenoxy)acetamide has a molecular weight of 600.29 g/mol, XLogP of 8.90, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(3-pentadecylphenoxy)acetamide is sourced from PubChem (CID 20600262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).