N-cyclohexyl-N-methyl-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C22H27F3N4O — CID 3134023

IUPACN-cyclohexyl-N-methyl-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccc(C2CC(C(F)(F)F)n3ncc(C(=O)N(C)C4CCCCC4)c3N2)cc1
InChIInChI=1S/C22H27F3N4O/c1-14-8-10-15(11-9-14)18-12-19(22(23,24)25)29-20(27-18)17(13-26-29)21(30)28(2)16-6-4-3-5-7-16/h8-11,13,16,18-19,27H,3-7,12H2,1-2H3
InChIKeyMYEXGHVYBQYSHA-UHFFFAOYSA-N
MW420.48 g/mol
LogP5.26
Rot. Bonds3

About N-cyclohexyl-N-methyl-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

N-cyclohexyl-N-methyl-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 3134023) has the molecular formula C22H27F3N4O and a molecular weight of 420.48 g/mol. Its IUPAC name is N-cyclohexyl-N-methyl-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-N-methyl-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID3134023
Molecular FormulaC22H27F3N4O
Molecular Weight420.48 g/mol
Exact Mass420.21
IUPAC NameN-cyclohexyl-N-methyl-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccc(C2CC(C(F)(F)F)n3ncc(C(=O)N(C)C4CCCCC4)c3N2)cc1
InChIInChI=1S/C22H27F3N4O/c1-14-8-10-15(11-9-14)18-12-19(22(23,24)25)29-20(27-18)17(13-26-29)21(30)28(2)16-6-4-3-5-7-16/h8-11,13,16,18-19,27H,3-7,12H2,1-2H3
InChIKeyMYEXGHVYBQYSHA-UHFFFAOYSA-N
XLogP5.26
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.48
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-methyl-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-cyclohexyl-N-methyl-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 3134023) is N-cyclohexyl-N-methyl-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-cyclohexyl-N-methyl-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-cyclohexyl-N-methyl-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1ccc(C2CC(C(F)(F)F)n3ncc(C(=O)N(C)C4CCCCC4)c3N2)cc1.
What is the InChIKey of N-cyclohexyl-N-methyl-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is MYEXGHVYBQYSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4O/c1-14-8-10-15(11-9-14)18-12-19(22(23,24)25)29-20(27-18)17(13-26-29)21(30)28(2)16-6-4-3-5-7-16/h8-11,13,16,18-19,27H,3-7,12H2,1-2H3.
What are the key properties of N-cyclohexyl-N-methyl-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-cyclohexyl-N-methyl-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 420.48 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-methyl-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 3134023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).