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

C21H26N4O — CID 4108374

IUPACN-butyl-5,7-dimethyl-6-[(4-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCCCNC(=O)c1cnn2c(C)c(Cc3ccc(C)cc3)c(C)nc12
InChIInChI=1S/C21H26N4O/c1-5-6-11-22-21(26)19-13-23-25-16(4)18(15(3)24-20(19)25)12-17-9-7-14(2)8-10-17/h7-10,13H,5-6,11-12H2,1-4H3,(H,22,26)
InChIKeyZPSTYXKNWQHTOW-UHFFFAOYSA-N
MW350.47 g/mol
LogP3.78
Rot. Bonds6

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

N-butyl-5,7-dimethyl-6-[(4-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 4108374) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is N-butyl-5,7-dimethyl-6-[(4-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-butyl-5,7-dimethyl-6-[(4-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID4108374
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC NameN-butyl-5,7-dimethyl-6-[(4-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCCCNC(=O)c1cnn2c(C)c(Cc3ccc(C)cc3)c(C)nc12
InChIInChI=1S/C21H26N4O/c1-5-6-11-22-21(26)19-13-23-25-16(4)18(15(3)24-20(19)25)12-17-9-7-14(2)8-10-17/h7-10,13H,5-6,11-12H2,1-4H3,(H,22,26)
InChIKeyZPSTYXKNWQHTOW-UHFFFAOYSA-N
XLogP3.78
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 53.78
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-5,7-dimethyl-6-[(4-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-butyl-5,7-dimethyl-6-[(4-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 4108374) is N-butyl-5,7-dimethyl-6-[(4-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-butyl-5,7-dimethyl-6-[(4-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-butyl-5,7-dimethyl-6-[(4-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CCCCNC(=O)c1cnn2c(C)c(Cc3ccc(C)cc3)c(C)nc12.
What is the InChIKey of N-butyl-5,7-dimethyl-6-[(4-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is ZPSTYXKNWQHTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O/c1-5-6-11-22-21(26)19-13-23-25-16(4)18(15(3)24-20(19)25)12-17-9-7-14(2)8-10-17/h7-10,13H,5-6,11-12H2,1-4H3,(H,22,26).
What are the key properties of N-butyl-5,7-dimethyl-6-[(4-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-butyl-5,7-dimethyl-6-[(4-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 350.47 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5,7-dimethyl-6-[(4-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 4108374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).