N-benzyl-3-chloro-5-(4-methoxyphenyl)-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C23H22ClF3N4O2 — CID 3133944

IUPACN-benzyl-3-chloro-5-(4-methoxyphenyl)-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)N(C)Cc4ccccc4)c(Cl)c3N2)cc1
InChIInChI=1S/C23H22ClF3N4O2/c1-30(13-14-6-4-3-5-7-14)22(32)20-19(24)21-28-17(15-8-10-16(33-2)11-9-15)12-18(23(25,26)27)31(21)29-20/h3-11,17-18,28H,12-13H2,1-2H3
InChIKeyIRLIFJGIXNVWMG-UHFFFAOYSA-N
MW478.90 g/mol
LogP5.48
Rot. Bonds5

About N-benzyl-3-chloro-5-(4-methoxyphenyl)-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

N-benzyl-3-chloro-5-(4-methoxyphenyl)-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 3133944) has the molecular formula C23H22ClF3N4O2 and a molecular weight of 478.90 g/mol. Its IUPAC name is N-benzyl-3-chloro-5-(4-methoxyphenyl)-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-chloro-5-(4-methoxyphenyl)-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID3133944
Molecular FormulaC23H22ClF3N4O2
Molecular Weight478.90 g/mol
Exact Mass478.14
IUPAC NameN-benzyl-3-chloro-5-(4-methoxyphenyl)-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)N(C)Cc4ccccc4)c(Cl)c3N2)cc1
InChIInChI=1S/C23H22ClF3N4O2/c1-30(13-14-6-4-3-5-7-14)22(32)20-19(24)21-28-17(15-8-10-16(33-2)11-9-15)12-18(23(25,26)27)31(21)29-20/h3-11,17-18,28H,12-13H2,1-2H3
InChIKeyIRLIFJGIXNVWMG-UHFFFAOYSA-N
XLogP5.48
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.90
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-chloro-5-(4-methoxyphenyl)-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-benzyl-3-chloro-5-(4-methoxyphenyl)-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 3133944) is N-benzyl-3-chloro-5-(4-methoxyphenyl)-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-benzyl-3-chloro-5-(4-methoxyphenyl)-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-benzyl-3-chloro-5-(4-methoxyphenyl)-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is COc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)N(C)Cc4ccccc4)c(Cl)c3N2)cc1.
What is the InChIKey of N-benzyl-3-chloro-5-(4-methoxyphenyl)-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is IRLIFJGIXNVWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N4O2/c1-30(13-14-6-4-3-5-7-14)22(32)20-19(24)21-28-17(15-8-10-16(33-2)11-9-15)12-18(23(25,26)27)31(21)29-20/h3-11,17-18,28H,12-13H2,1-2H3.
What are the key properties of N-benzyl-3-chloro-5-(4-methoxyphenyl)-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-benzyl-3-chloro-5-(4-methoxyphenyl)-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 478.90 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-chloro-5-(4-methoxyphenyl)-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 3133944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).