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

C22H21F3N4O — CID 137091090

IUPACN-[(4-methylphenyl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccc(CNC(=O)c2cnn3c2NC(c2ccccc2)CC3C(F)(F)F)cc1
InChIInChI=1S/C22H21F3N4O/c1-14-7-9-15(10-8-14)12-26-21(30)17-13-27-29-19(22(23,24)25)11-18(28-20(17)29)16-5-3-2-4-6-16/h2-10,13,18-19,28H,11-12H2,1H3,(H,26,30)
InChIKeyMVXBOLWBFYJUIN-UHFFFAOYSA-N
MW414.43 g/mol
LogP4.78
Rot. Bonds4

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

N-[(4-methylphenyl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 137091090) has the molecular formula C22H21F3N4O and a molecular weight of 414.43 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID137091090
Molecular FormulaC22H21F3N4O
Molecular Weight414.43 g/mol
Exact Mass414.17
IUPAC NameN-[(4-methylphenyl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccc(CNC(=O)c2cnn3c2NC(c2ccccc2)CC3C(F)(F)F)cc1
InChIInChI=1S/C22H21F3N4O/c1-14-7-9-15(10-8-14)12-26-21(30)17-13-27-29-19(22(23,24)25)11-18(28-20(17)29)16-5-3-2-4-6-16/h2-10,13,18-19,28H,11-12H2,1H3,(H,26,30)
InChIKeyMVXBOLWBFYJUIN-UHFFFAOYSA-N
XLogP4.78
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 137091090) is N-[(4-methylphenyl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1ccc(CNC(=O)c2cnn3c2NC(c2ccccc2)CC3C(F)(F)F)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is MVXBOLWBFYJUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O/c1-14-7-9-15(10-8-14)12-26-21(30)17-13-27-29-19(22(23,24)25)11-18(28-20(17)29)16-5-3-2-4-6-16/h2-10,13,18-19,28H,11-12H2,1H3,(H,26,30).
What are the key properties of N-[(4-methylphenyl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[(4-methylphenyl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 414.43 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 137091090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).