N-butyl-6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C20H22ClFN4O — CID 4119475

IUPACN-butyl-6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCCCNC(=O)c1cnn2c(C)c(Cc3c(F)cccc3Cl)c(C)nc12
InChIInChI=1S/C20H22ClFN4O/c1-4-5-9-23-20(27)16-11-24-26-13(3)14(12(2)25-19(16)26)10-15-17(21)7-6-8-18(15)22/h6-8,11H,4-5,9-10H2,1-3H3,(H,23,27)
InChIKeyJSTIOAPOIGPWNA-UHFFFAOYSA-N
MW388.87 g/mol
LogP4.26
Rot. Bonds6

About N-butyl-6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

N-butyl-6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 4119475) has the molecular formula C20H22ClFN4O and a molecular weight of 388.87 g/mol. Its IUPAC name is N-butyl-6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-butyl-6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID4119475
Molecular FormulaC20H22ClFN4O
Molecular Weight388.87 g/mol
Exact Mass388.15
IUPAC NameN-butyl-6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCCCNC(=O)c1cnn2c(C)c(Cc3c(F)cccc3Cl)c(C)nc12
InChIInChI=1S/C20H22ClFN4O/c1-4-5-9-23-20(27)16-11-24-26-13(3)14(12(2)25-19(16)26)10-15-17(21)7-6-8-18(15)22/h6-8,11H,4-5,9-10H2,1-3H3,(H,23,27)
InChIKeyJSTIOAPOIGPWNA-UHFFFAOYSA-N
XLogP4.26
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.87
LogP ≤ 54.26
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-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-butyl-6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 4119475) is N-butyl-6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-butyl-6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-butyl-6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide is CCCCNC(=O)c1cnn2c(C)c(Cc3c(F)cccc3Cl)c(C)nc12.
What is the InChIKey of N-butyl-6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is JSTIOAPOIGPWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN4O/c1-4-5-9-23-20(27)16-11-24-26-13(3)14(12(2)25-19(16)26)10-15-17(21)7-6-8-18(15)22/h6-8,11H,4-5,9-10H2,1-3H3,(H,23,27).
What are the key properties of N-butyl-6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-butyl-6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 388.87 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 4119475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).