N-butyl-5-methyl-3-(4-methylphenyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-amine

C19H21F3N4 — CID 46299225

IUPACN-butyl-5-methyl-3-(4-methylphenyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCCCCNc1cc(C)nc2c(-c3ccc(C)cc3)c(C(F)(F)F)nn12
InChIInChI=1S/C19H21F3N4/c1-4-5-10-23-15-11-13(3)24-18-16(14-8-6-12(2)7-9-14)17(19(20,21)22)25-26(15)18/h6-9,11,23H,4-5,10H2,1-3H3
InChIKeyNXVQPWKDRSXHIS-UHFFFAOYSA-N
MW362.40 g/mol
LogP5.24
Rot. Bonds5

About N-butyl-5-methyl-3-(4-methylphenyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-amine

N-butyl-5-methyl-3-(4-methylphenyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 46299225) has the molecular formula C19H21F3N4 and a molecular weight of 362.40 g/mol. Its IUPAC name is N-butyl-5-methyl-3-(4-methylphenyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN-butyl-5-methyl-3-(4-methylphenyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID46299225
Molecular FormulaC19H21F3N4
Molecular Weight362.40 g/mol
Exact Mass362.17
IUPAC NameN-butyl-5-methyl-3-(4-methylphenyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCCCCNc1cc(C)nc2c(-c3ccc(C)cc3)c(C(F)(F)F)nn12
InChIInChI=1S/C19H21F3N4/c1-4-5-10-23-15-11-13(3)24-18-16(14-8-6-12(2)7-9-14)17(19(20,21)22)25-26(15)18/h6-9,11,23H,4-5,10H2,1-3H3
InChIKeyNXVQPWKDRSXHIS-UHFFFAOYSA-N
XLogP5.24
TPSA42.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.40
LogP ≤ 55.24
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-methyl-3-(4-methylphenyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-butyl-5-methyl-3-(4-methylphenyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 46299225) is N-butyl-5-methyl-3-(4-methylphenyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-butyl-5-methyl-3-(4-methylphenyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-butyl-5-methyl-3-(4-methylphenyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-amine is CCCCNc1cc(C)nc2c(-c3ccc(C)cc3)c(C(F)(F)F)nn12.
What is the InChIKey of N-butyl-5-methyl-3-(4-methylphenyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is NXVQPWKDRSXHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4/c1-4-5-10-23-15-11-13(3)24-18-16(14-8-6-12(2)7-9-14)17(19(20,21)22)25-26(15)18/h6-9,11,23H,4-5,10H2,1-3H3.
What are the key properties of N-butyl-5-methyl-3-(4-methylphenyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
N-butyl-5-methyl-3-(4-methylphenyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 362.40 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-methyl-3-(4-methylphenyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 46299225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).