6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-N-[(4-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C24H22ClFN4O — CID 4114221

IUPAC6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-N-[(4-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccc(CNC(=O)c2cnn3c(C)c(Cc4c(F)cccc4Cl)c(C)nc23)cc1
InChIInChI=1S/C24H22ClFN4O/c1-14-7-9-17(10-8-14)12-27-24(31)20-13-28-30-16(3)18(15(2)29-23(20)30)11-19-21(25)5-4-6-22(19)26/h4-10,13H,11-12H2,1-3H3,(H,27,31)
InChIKeyKFPVSHQEAVXKML-UHFFFAOYSA-N
MW436.92 g/mol
LogP4.97
Rot. Bonds5

About 6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-N-[(4-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-N-[(4-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 4114221) has the molecular formula C24H22ClFN4O and a molecular weight of 436.92 g/mol. Its IUPAC name is 6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-N-[(4-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-N-[(4-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID4114221
Molecular FormulaC24H22ClFN4O
Molecular Weight436.92 g/mol
Exact Mass436.15
IUPAC Name6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-N-[(4-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccc(CNC(=O)c2cnn3c(C)c(Cc4c(F)cccc4Cl)c(C)nc23)cc1
InChIInChI=1S/C24H22ClFN4O/c1-14-7-9-17(10-8-14)12-27-24(31)20-13-28-30-16(3)18(15(2)29-23(20)30)11-19-21(25)5-4-6-22(19)26/h4-10,13H,11-12H2,1-3H3,(H,27,31)
InChIKeyKFPVSHQEAVXKML-UHFFFAOYSA-N
XLogP4.97
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.92
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-N-[(4-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-N-[(4-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 4114221) is 6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-N-[(4-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-N-[(4-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-N-[(4-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1ccc(CNC(=O)c2cnn3c(C)c(Cc4c(F)cccc4Cl)c(C)nc23)cc1.
What is the InChIKey of 6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-N-[(4-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is KFPVSHQEAVXKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN4O/c1-14-7-9-17(10-8-14)12-27-24(31)20-13-28-30-16(3)18(15(2)29-23(20)30)11-19-21(25)5-4-6-22(19)26/h4-10,13H,11-12H2,1-3H3,(H,27,31).
What are the key properties of 6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-N-[(4-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-N-[(4-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 436.92 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-N-[(4-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 4114221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).