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

C36H58ClN5O2 — CID 20600265

IUPACN-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-methyl-2-(3-pentadecylphenoxy)propanamide
SMILESCCCCCCCCCCCCCCCc1cccc(OC(C)(C)C(=O)NC(C)(C)C(C)(C)c2nnc3c(Cl)c(C)[nH]n23)c1
InChIInChI=1S/C36H58ClN5O2/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-23-28-24-22-25-29(26-28)44-35(5,6)33(43)38-36(7,8)34(3,4)32-40-39-31-30(37)27(2)41-42(31)32/h22,24-26,41H,9-21,23H2,1-8H3,(H,38,43)
InChIKeyMKKQNDFMUUACNB-UHFFFAOYSA-N
MW628.35 g/mol
LogP9.68
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-methyl-2-(3-pentadecylphenoxy)propanamide

N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-methyl-2-(3-pentadecylphenoxy)propanamide (PubChem CID 20600265) has the molecular formula C36H58ClN5O2 and a molecular weight of 628.35 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-methyl-2-(3-pentadecylphenoxy)propanamide.

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-methyl-2-(3-pentadecylphenoxy)propanamide
PubChem CID20600265
Molecular FormulaC36H58ClN5O2
Molecular Weight628.35 g/mol
Exact Mass627.43
IUPAC NameN-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-methyl-2-(3-pentadecylphenoxy)propanamide
SMILESCCCCCCCCCCCCCCCc1cccc(OC(C)(C)C(=O)NC(C)(C)C(C)(C)c2nnc3c(Cl)c(C)[nH]n23)c1
InChIInChI=1S/C36H58ClN5O2/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-23-28-24-22-25-29(26-28)44-35(5,6)33(43)38-36(7,8)34(3,4)32-40-39-31-30(37)27(2)41-42(31)32/h22,24-26,41H,9-21,23H2,1-8H3,(H,38,43)
InChIKeyMKKQNDFMUUACNB-UHFFFAOYSA-N
XLogP9.68
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.35
LogP ≤ 59.68
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-methyl-2-(3-pentadecylphenoxy)propanamide?
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-methyl-2-(3-pentadecylphenoxy)propanamide (CID 20600265) is N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-methyl-2-(3-pentadecylphenoxy)propanamide.
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-methyl-2-(3-pentadecylphenoxy)propanamide?
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-methyl-2-(3-pentadecylphenoxy)propanamide is CCCCCCCCCCCCCCCc1cccc(OC(C)(C)C(=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-methyl-2-(3-pentadecylphenoxy)propanamide?
The InChIKey is MKKQNDFMUUACNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H58ClN5O2/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-23-28-24-22-25-29(26-28)44-35(5,6)33(43)38-36(7,8)34(3,4)32-40-39-31-30(37)27(2)41-42(31)32/h22,24-26,41H,9-21,23H2,1-8H3,(H,38,43).
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-methyl-2-(3-pentadecylphenoxy)propanamide?
N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-methyl-2-(3-pentadecylphenoxy)propanamide has a molecular weight of 628.35 g/mol, XLogP of 9.68, 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-methyl-2-(3-pentadecylphenoxy)propanamide is sourced from PubChem (CID 20600265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).