N-butyl-6-[(3-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C20H23ClN4O — CID 4112952

IUPACN-butyl-6-[(3-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCCCNC(=O)c1cnn2c(C)c(Cc3cccc(Cl)c3)c(C)nc12
InChIInChI=1S/C20H23ClN4O/c1-4-5-9-22-20(26)18-12-23-25-14(3)17(13(2)24-19(18)25)11-15-7-6-8-16(21)10-15/h6-8,10,12H,4-5,9,11H2,1-3H3,(H,22,26)
InChIKeyJJUQJAWUUVACQV-UHFFFAOYSA-N
MW370.88 g/mol
LogP4.12
Rot. Bonds6

About N-butyl-6-[(3-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

N-butyl-6-[(3-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 4112952) has the molecular formula C20H23ClN4O and a molecular weight of 370.88 g/mol. Its IUPAC name is N-butyl-6-[(3-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-butyl-6-[(3-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID4112952
Molecular FormulaC20H23ClN4O
Molecular Weight370.88 g/mol
Exact Mass370.16
IUPAC NameN-butyl-6-[(3-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCCCNC(=O)c1cnn2c(C)c(Cc3cccc(Cl)c3)c(C)nc12
InChIInChI=1S/C20H23ClN4O/c1-4-5-9-22-20(26)18-12-23-25-14(3)17(13(2)24-19(18)25)11-15-7-6-8-16(21)10-15/h6-8,10,12H,4-5,9,11H2,1-3H3,(H,22,26)
InChIKeyJJUQJAWUUVACQV-UHFFFAOYSA-N
XLogP4.12
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-butyl-6-[(3-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-butyl-6-[(3-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 4112952) is N-butyl-6-[(3-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-butyl-6-[(3-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-butyl-6-[(3-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide is CCCCNC(=O)c1cnn2c(C)c(Cc3cccc(Cl)c3)c(C)nc12.
What is the InChIKey of N-butyl-6-[(3-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is JJUQJAWUUVACQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O/c1-4-5-9-22-20(26)18-12-23-25-14(3)17(13(2)24-19(18)25)11-15-7-6-8-16(21)10-15/h6-8,10,12H,4-5,9,11H2,1-3H3,(H,22,26).
What are the key properties of N-butyl-6-[(3-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-butyl-6-[(3-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 370.88 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-6-[(3-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 4112952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).