7-chloro-6-methyl-3-[3-(3-pentadecylphenoxy)propyl]-5H-pyrazolo[5,1-c][1,2,4]triazole

C29H45ClN4O — CID 14596437

IUPAC7-chloro-6-methyl-3-[3-(3-pentadecylphenoxy)propyl]-5H-pyrazolo[5,1-c][1,2,4]triazole
SMILESCCCCCCCCCCCCCCCc1cccc(OCCCc2nnc3c(Cl)c(C)[nH]n23)c1
InChIInChI=1S/C29H45ClN4O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-25-19-16-20-26(23-25)35-22-17-21-27-31-32-29-28(30)24(2)33-34(27)29/h16,19-20,23,33H,3-15,17-18,21-22H2,1-2H3
InChIKeyKPUIPRCSBXGTBZ-UHFFFAOYSA-N
MW501.16 g/mol
LogP8.66
Rot. Bonds19

About 7-chloro-6-methyl-3-[3-(3-pentadecylphenoxy)propyl]-5H-pyrazolo[5,1-c][1,2,4]triazole

7-chloro-6-methyl-3-[3-(3-pentadecylphenoxy)propyl]-5H-pyrazolo[5,1-c][1,2,4]triazole (PubChem CID 14596437) has the molecular formula C29H45ClN4O and a molecular weight of 501.16 g/mol. Its IUPAC name is 7-chloro-6-methyl-3-[3-(3-pentadecylphenoxy)propyl]-5H-pyrazolo[5,1-c][1,2,4]triazole.

Molecular Properties

Compound Name7-chloro-6-methyl-3-[3-(3-pentadecylphenoxy)propyl]-5H-pyrazolo[5,1-c][1,2,4]triazole
PubChem CID14596437
Molecular FormulaC29H45ClN4O
Molecular Weight501.16 g/mol
Exact Mass500.33
IUPAC Name7-chloro-6-methyl-3-[3-(3-pentadecylphenoxy)propyl]-5H-pyrazolo[5,1-c][1,2,4]triazole
SMILESCCCCCCCCCCCCCCCc1cccc(OCCCc2nnc3c(Cl)c(C)[nH]n23)c1
InChIInChI=1S/C29H45ClN4O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-25-19-16-20-26(23-25)35-22-17-21-27-31-32-29-28(30)24(2)33-34(27)29/h16,19-20,23,33H,3-15,17-18,21-22H2,1-2H3
InChIKeyKPUIPRCSBXGTBZ-UHFFFAOYSA-N
XLogP8.66
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.16
LogP ≤ 58.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 7-chloro-6-methyl-3-[3-(3-pentadecylphenoxy)propyl]-5H-pyrazolo[5,1-c][1,2,4]triazole?
The IUPAC name of 7-chloro-6-methyl-3-[3-(3-pentadecylphenoxy)propyl]-5H-pyrazolo[5,1-c][1,2,4]triazole (CID 14596437) is 7-chloro-6-methyl-3-[3-(3-pentadecylphenoxy)propyl]-5H-pyrazolo[5,1-c][1,2,4]triazole.
What is the SMILES notation for 7-chloro-6-methyl-3-[3-(3-pentadecylphenoxy)propyl]-5H-pyrazolo[5,1-c][1,2,4]triazole?
The canonical SMILES for 7-chloro-6-methyl-3-[3-(3-pentadecylphenoxy)propyl]-5H-pyrazolo[5,1-c][1,2,4]triazole is CCCCCCCCCCCCCCCc1cccc(OCCCc2nnc3c(Cl)c(C)[nH]n23)c1.
What is the InChIKey of 7-chloro-6-methyl-3-[3-(3-pentadecylphenoxy)propyl]-5H-pyrazolo[5,1-c][1,2,4]triazole?
The InChIKey is KPUIPRCSBXGTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45ClN4O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-25-19-16-20-26(23-25)35-22-17-21-27-31-32-29-28(30)24(2)33-34(27)29/h16,19-20,23,33H,3-15,17-18,21-22H2,1-2H3.
What are the key properties of 7-chloro-6-methyl-3-[3-(3-pentadecylphenoxy)propyl]-5H-pyrazolo[5,1-c][1,2,4]triazole?
7-chloro-6-methyl-3-[3-(3-pentadecylphenoxy)propyl]-5H-pyrazolo[5,1-c][1,2,4]triazole has a molecular weight of 501.16 g/mol, XLogP of 8.66, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-methyl-3-[3-(3-pentadecylphenoxy)propyl]-5H-pyrazolo[5,1-c][1,2,4]triazole is sourced from PubChem (CID 14596437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).