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

C31H37ClN4O3 — CID 56609086

IUPAC2-(2-chloro-4-methylphenoxy)-N-(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)cc2n1
InChIInChI=1S/C31H37ClN4O3/c1-3-4-5-6-7-8-9-13-16-27(39-26-18-17-22(2)19-24(26)32)31(38)34-28-21-30(37)36-29(33-28)20-25(35-36)23-14-11-10-12-15-23/h10-12,14-15,17-21,27,35H,3-9,13,16H2,1-2H3,(H,34,38)
InChIKeyARPSKSFLJKTYDY-UHFFFAOYSA-N
MW549.12 g/mol
LogP7.57
Rot. Bonds14

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

2-(2-chloro-4-methylphenoxy)-N-(7-oxo-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)dodecanamide (PubChem CID 56609086) has the molecular formula C31H37ClN4O3 and a molecular weight of 549.12 g/mol. Its IUPAC name is 2-(2-chloro-4-methylphenoxy)-N-(7-oxo-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)dodecanamide.

Molecular Properties

Compound Name2-(2-chloro-4-methylphenoxy)-N-(7-oxo-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)dodecanamide
PubChem CID56609086
Molecular FormulaC31H37ClN4O3
Molecular Weight549.12 g/mol
Exact Mass548.26
IUPAC Name2-(2-chloro-4-methylphenoxy)-N-(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)cc2n1
InChIInChI=1S/C31H37ClN4O3/c1-3-4-5-6-7-8-9-13-16-27(39-26-18-17-22(2)19-24(26)32)31(38)34-28-21-30(37)36-29(33-28)20-25(35-36)23-14-11-10-12-15-23/h10-12,14-15,17-21,27,35H,3-9,13,16H2,1-2H3,(H,34,38)
InChIKeyARPSKSFLJKTYDY-UHFFFAOYSA-N
XLogP7.57
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.12
LogP ≤ 57.57
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-(7-oxo-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)dodecanamide?
The IUPAC name of 2-(2-chloro-4-methylphenoxy)-N-(7-oxo-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)dodecanamide (CID 56609086) is 2-(2-chloro-4-methylphenoxy)-N-(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-(7-oxo-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)dodecanamide?
The canonical SMILES for 2-(2-chloro-4-methylphenoxy)-N-(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)cc2n1.
What is the InChIKey of 2-(2-chloro-4-methylphenoxy)-N-(7-oxo-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)dodecanamide?
The InChIKey is ARPSKSFLJKTYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClN4O3/c1-3-4-5-6-7-8-9-13-16-27(39-26-18-17-22(2)19-24(26)32)31(38)34-28-21-30(37)36-29(33-28)20-25(35-36)23-14-11-10-12-15-23/h10-12,14-15,17-21,27,35H,3-9,13,16H2,1-2H3,(H,34,38).
What are the key properties of 2-(2-chloro-4-methylphenoxy)-N-(7-oxo-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)dodecanamide?
2-(2-chloro-4-methylphenoxy)-N-(7-oxo-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)dodecanamide has a molecular weight of 549.12 g/mol, XLogP of 7.57, 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-(7-oxo-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)dodecanamide is sourced from PubChem (CID 56609086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).