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

C22H19ClN4O2 — CID 57384290

IUPAC3-(4-chlorophenyl)-7-methyl-N-(2-phenoxyethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCCOc2ccccc2)cnc2c(-c3ccc(Cl)cc3)cnn12
InChIInChI=1S/C22H19ClN4O2/c1-15-19(22(28)24-11-12-29-18-5-3-2-4-6-18)13-25-21-20(14-26-27(15)21)16-7-9-17(23)10-8-16/h2-10,13-14H,11-12H2,1H3,(H,24,28)
InChIKeyQIAWAEKMHXYDAQ-UHFFFAOYSA-N
MW406.87 g/mol
LogP4.17
Rot. Bonds6

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

3-(4-chlorophenyl)-7-methyl-N-(2-phenoxyethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 57384290) has the molecular formula C22H19ClN4O2 and a molecular weight of 406.87 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-7-methyl-N-(2-phenoxyethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-7-methyl-N-(2-phenoxyethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID57384290
Molecular FormulaC22H19ClN4O2
Molecular Weight406.87 g/mol
Exact Mass406.12
IUPAC Name3-(4-chlorophenyl)-7-methyl-N-(2-phenoxyethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCCOc2ccccc2)cnc2c(-c3ccc(Cl)cc3)cnn12
InChIInChI=1S/C22H19ClN4O2/c1-15-19(22(28)24-11-12-29-18-5-3-2-4-6-18)13-25-21-20(14-26-27(15)21)16-7-9-17(23)10-8-16/h2-10,13-14H,11-12H2,1H3,(H,24,28)
InChIKeyQIAWAEKMHXYDAQ-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-(4-chlorophenyl)-7-methyl-N-(2-phenoxyethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-7-methyl-N-(2-phenoxyethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 57384290) is 3-(4-chlorophenyl)-7-methyl-N-(2-phenoxyethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-7-methyl-N-(2-phenoxyethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-7-methyl-N-(2-phenoxyethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide is Cc1c(C(=O)NCCOc2ccccc2)cnc2c(-c3ccc(Cl)cc3)cnn12.
What is the InChIKey of 3-(4-chlorophenyl)-7-methyl-N-(2-phenoxyethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is QIAWAEKMHXYDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O2/c1-15-19(22(28)24-11-12-29-18-5-3-2-4-6-18)13-25-21-20(14-26-27(15)21)16-7-9-17(23)10-8-16/h2-10,13-14H,11-12H2,1H3,(H,24,28).
What are the key properties of 3-(4-chlorophenyl)-7-methyl-N-(2-phenoxyethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide?
3-(4-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-(4-chlorophenyl)-7-methyl-N-(2-phenoxyethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 57384290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).