3-(3,4-dichlorophenyl)-7-methyl-N-(2-phenoxyethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide

C22H18Cl2N4O2 — CID 57384292

IUPAC3-(3,4-dichlorophenyl)-7-methyl-N-(2-phenoxyethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCCOc2ccccc2)cnc2c(-c3ccc(Cl)c(Cl)c3)cnn12
InChIInChI=1S/C22H18Cl2N4O2/c1-14-17(22(29)25-9-10-30-16-5-3-2-4-6-16)12-26-21-18(13-27-28(14)21)15-7-8-19(23)20(24)11-15/h2-8,11-13H,9-10H2,1H3,(H,25,29)
InChIKeySQKUUKIWFMEWSL-UHFFFAOYSA-N
MW441.32 g/mol
LogP4.82
Rot. Bonds6

About 3-(3,4-dichlorophenyl)-7-methyl-N-(2-phenoxyethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide

3-(3,4-dichlorophenyl)-7-methyl-N-(2-phenoxyethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 57384292) has the molecular formula C22H18Cl2N4O2 and a molecular weight of 441.32 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-7-methyl-N-(2-phenoxyethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-7-methyl-N-(2-phenoxyethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID57384292
Molecular FormulaC22H18Cl2N4O2
Molecular Weight441.32 g/mol
Exact Mass440.08
IUPAC Name3-(3,4-dichlorophenyl)-7-methyl-N-(2-phenoxyethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCCOc2ccccc2)cnc2c(-c3ccc(Cl)c(Cl)c3)cnn12
InChIInChI=1S/C22H18Cl2N4O2/c1-14-17(22(29)25-9-10-30-16-5-3-2-4-6-16)12-26-21-18(13-27-28(14)21)15-7-8-19(23)20(24)11-15/h2-8,11-13H,9-10H2,1H3,(H,25,29)
InChIKeySQKUUKIWFMEWSL-UHFFFAOYSA-N
XLogP4.82
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.32
LogP ≤ 54.82
H-Bond Donors ≤ 51
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 3-(3,4-dichlorophenyl)-7-methyl-N-(2-phenoxyethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 3-(3,4-dichlorophenyl)-7-methyl-N-(2-phenoxyethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 57384292) is 3-(3,4-dichlorophenyl)-7-methyl-N-(2-phenoxyethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-7-methyl-N-(2-phenoxyethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 3-(3,4-dichlorophenyl)-7-methyl-N-(2-phenoxyethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide is Cc1c(C(=O)NCCOc2ccccc2)cnc2c(-c3ccc(Cl)c(Cl)c3)cnn12.
What is the InChIKey of 3-(3,4-dichlorophenyl)-7-methyl-N-(2-phenoxyethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is SQKUUKIWFMEWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N4O2/c1-14-17(22(29)25-9-10-30-16-5-3-2-4-6-16)12-26-21-18(13-27-28(14)21)15-7-8-19(23)20(24)11-15/h2-8,11-13H,9-10H2,1H3,(H,25,29).
What are the key properties of 3-(3,4-dichlorophenyl)-7-methyl-N-(2-phenoxyethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide?
3-(3,4-dichlorophenyl)-7-methyl-N-(2-phenoxyethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 441.32 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-7-methyl-N-(2-phenoxyethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 57384292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).