2-(2-chloro-4-methylphenoxy)-N-(3-chloro-7-oxo-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)dodecanamide

C31H36Cl2N4O3 — CID 56628133

IUPAC2-(2-chloro-4-methylphenoxy)-N-(3-chloro-7-oxo-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)dodecanamide
SMILESCCCCCCCCCCC(Oc1ccc(C)cc1Cl)C(=O)Nc1cc(=O)n2[nH]c(-c3ccccc3)c(Cl)c2n1
InChIInChI=1S/C31H36Cl2N4O3/c1-3-4-5-6-7-8-9-13-16-25(40-24-18-17-21(2)19-23(24)32)31(39)35-26-20-27(38)37-30(34-26)28(33)29(36-37)22-14-11-10-12-15-22/h10-12,14-15,17-20,25,36H,3-9,13,16H2,1-2H3,(H,35,39)
InChIKeyRFGQMOIXZXGLTB-UHFFFAOYSA-N
MW583.56 g/mol
LogP8.22
Rot. Bonds14

About 2-(2-chloro-4-methylphenoxy)-N-(3-chloro-7-oxo-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)dodecanamide

2-(2-chloro-4-methylphenoxy)-N-(3-chloro-7-oxo-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)dodecanamide (PubChem CID 56628133) has the molecular formula C31H36Cl2N4O3 and a molecular weight of 583.56 g/mol. Its IUPAC name is 2-(2-chloro-4-methylphenoxy)-N-(3-chloro-7-oxo-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)dodecanamide.

Molecular Properties

Compound Name2-(2-chloro-4-methylphenoxy)-N-(3-chloro-7-oxo-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)dodecanamide
PubChem CID56628133
Molecular FormulaC31H36Cl2N4O3
Molecular Weight583.56 g/mol
Exact Mass582.22
IUPAC Name2-(2-chloro-4-methylphenoxy)-N-(3-chloro-7-oxo-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)dodecanamide
SMILESCCCCCCCCCCC(Oc1ccc(C)cc1Cl)C(=O)Nc1cc(=O)n2[nH]c(-c3ccccc3)c(Cl)c2n1
InChIInChI=1S/C31H36Cl2N4O3/c1-3-4-5-6-7-8-9-13-16-25(40-24-18-17-21(2)19-23(24)32)31(39)35-26-20-27(38)37-30(34-26)28(33)29(36-37)22-14-11-10-12-15-22/h10-12,14-15,17-20,25,36H,3-9,13,16H2,1-2H3,(H,35,39)
InChIKeyRFGQMOIXZXGLTB-UHFFFAOYSA-N
XLogP8.22
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.56
LogP ≤ 58.22
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 2-(2-chloro-4-methylphenoxy)-N-(3-chloro-7-oxo-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)dodecanamide?
The IUPAC name of 2-(2-chloro-4-methylphenoxy)-N-(3-chloro-7-oxo-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)dodecanamide (CID 56628133) is 2-(2-chloro-4-methylphenoxy)-N-(3-chloro-7-oxo-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)dodecanamide.
What is the SMILES notation for 2-(2-chloro-4-methylphenoxy)-N-(3-chloro-7-oxo-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)dodecanamide?
The canonical SMILES for 2-(2-chloro-4-methylphenoxy)-N-(3-chloro-7-oxo-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)dodecanamide is CCCCCCCCCCC(Oc1ccc(C)cc1Cl)C(=O)Nc1cc(=O)n2[nH]c(-c3ccccc3)c(Cl)c2n1.
What is the InChIKey of 2-(2-chloro-4-methylphenoxy)-N-(3-chloro-7-oxo-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)dodecanamide?
The InChIKey is RFGQMOIXZXGLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36Cl2N4O3/c1-3-4-5-6-7-8-9-13-16-25(40-24-18-17-21(2)19-23(24)32)31(39)35-26-20-27(38)37-30(34-26)28(33)29(36-37)22-14-11-10-12-15-22/h10-12,14-15,17-20,25,36H,3-9,13,16H2,1-2H3,(H,35,39).
What are the key properties of 2-(2-chloro-4-methylphenoxy)-N-(3-chloro-7-oxo-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)dodecanamide?
2-(2-chloro-4-methylphenoxy)-N-(3-chloro-7-oxo-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)dodecanamide has a molecular weight of 583.56 g/mol, XLogP of 8.22, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-methylphenoxy)-N-(3-chloro-7-oxo-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)dodecanamide is sourced from PubChem (CID 56628133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).