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

C22H19ClN4O2 — CID 57384291

IUPAC3-(3-chlorophenyl)-7-methyl-N-(2-phenoxyethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCCOc2ccccc2)cnc2c(-c3cccc(Cl)c3)cnn12
InChIInChI=1S/C22H19ClN4O2/c1-15-19(22(28)24-10-11-29-18-8-3-2-4-9-18)13-25-21-20(14-26-27(15)21)16-6-5-7-17(23)12-16/h2-9,12-14H,10-11H2,1H3,(H,24,28)
InChIKeyACWRWRSGOFSKOV-UHFFFAOYSA-N
MW406.87 g/mol
LogP4.17
Rot. Bonds6

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

3-(3-chlorophenyl)-7-methyl-N-(2-phenoxyethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 57384291) has the molecular formula C22H19ClN4O2 and a molecular weight of 406.87 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-7-methyl-N-(2-phenoxyethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name3-(3-chlorophenyl)-7-methyl-N-(2-phenoxyethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID57384291
Molecular FormulaC22H19ClN4O2
Molecular Weight406.87 g/mol
Exact Mass406.12
IUPAC Name3-(3-chlorophenyl)-7-methyl-N-(2-phenoxyethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCCOc2ccccc2)cnc2c(-c3cccc(Cl)c3)cnn12
InChIInChI=1S/C22H19ClN4O2/c1-15-19(22(28)24-10-11-29-18-8-3-2-4-9-18)13-25-21-20(14-26-27(15)21)16-6-5-7-17(23)12-16/h2-9,12-14H,10-11H2,1H3,(H,24,28)
InChIKeyACWRWRSGOFSKOV-UHFFFAOYSA-N
XLogP4.17
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 54.17
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-chlorophenyl)-7-methyl-N-(2-phenoxyethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 3-(3-chlorophenyl)-7-methyl-N-(2-phenoxyethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 57384291) is 3-(3-chlorophenyl)-7-methyl-N-(2-phenoxyethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 3-(3-chlorophenyl)-7-methyl-N-(2-phenoxyethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 3-(3-chlorophenyl)-7-methyl-N-(2-phenoxyethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide is Cc1c(C(=O)NCCOc2ccccc2)cnc2c(-c3cccc(Cl)c3)cnn12.
What is the InChIKey of 3-(3-chlorophenyl)-7-methyl-N-(2-phenoxyethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is ACWRWRSGOFSKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O2/c1-15-19(22(28)24-10-11-29-18-8-3-2-4-9-18)13-25-21-20(14-26-27(15)21)16-6-5-7-17(23)12-16/h2-9,12-14H,10-11H2,1H3,(H,24,28).
What are the key properties of 3-(3-chlorophenyl)-7-methyl-N-(2-phenoxyethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide?
3-(3-chlorophenyl)-7-methyl-N-(2-phenoxyethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 406.87 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-7-methyl-N-(2-phenoxyethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 57384291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).