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

C22H21F3N4O3 — CID 3133778

IUPACN-(3,4-dimethoxyphenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1ccc(NC(=O)c2cnn3c2NC(c2ccccc2)CC3C(F)(F)F)cc1OC
InChIInChI=1S/C22H21F3N4O3/c1-31-17-9-8-14(10-18(17)32-2)27-21(30)15-12-26-29-19(22(23,24)25)11-16(28-20(15)29)13-6-4-3-5-7-13/h3-10,12,16,19,28H,11H2,1-2H3,(H,27,30)
InChIKeyWMWNRYMLTKMMOT-UHFFFAOYSA-N
MW446.43 g/mol
LogP4.81
Rot. Bonds5

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

N-(3,4-dimethoxyphenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 3133778) has the molecular formula C22H21F3N4O3 and a molecular weight of 446.43 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID3133778
Molecular FormulaC22H21F3N4O3
Molecular Weight446.43 g/mol
Exact Mass446.16
IUPAC NameN-(3,4-dimethoxyphenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1ccc(NC(=O)c2cnn3c2NC(c2ccccc2)CC3C(F)(F)F)cc1OC
InChIInChI=1S/C22H21F3N4O3/c1-31-17-9-8-14(10-18(17)32-2)27-21(30)15-12-26-29-19(22(23,24)25)11-16(28-20(15)29)13-6-4-3-5-7-13/h3-10,12,16,19,28H,11H2,1-2H3,(H,27,30)
InChIKeyWMWNRYMLTKMMOT-UHFFFAOYSA-N
XLogP4.81
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(5S,7R)-5-(4-ethylphenyl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136252896
1-(4-methoxyphenyl)-3-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]urea
CID 135869429
N-(1,3-benzodioxol-5-yl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 659670
N-[1-Ethyl-1-(4-methoxyphenyl)propyl]-7,7-dimethyl-5-phenyl-4,5,6,7-Tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136059349
N-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-1,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2884658
(5r,7s)-5-(4-Ethylphenyl)-N-(4-Methoxybenzyl)-7-(Trifluoromethyl)-4,5,6,7-Tetrahydropyrazolo[1,5-A]pyrimidine-3-Carboxamide
CID 135567079
(5R,7S)-N-(1,3-benzodioxol-5-ylmethyl)-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135567082
5-Benzo[1,3]dioxol-5-yl-7-trifluoromethyl-4,5,6,7-tetrahydro-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid sec-butylamide
CID 650644
5-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)-7-(trifluoromethyl)-1,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 659704
5-(3,4-dimethoxyphenyl)-N-(3-hydroxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 659748
5-(4-methylphenyl)-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 2884479
5-(4-Methoxy-phenyl)-7-trifluoromethyl-4,5,6,7-tetrahydro-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-amide
CID 3133823

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 3133778) is N-(3,4-dimethoxyphenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is COc1ccc(NC(=O)c2cnn3c2NC(c2ccccc2)CC3C(F)(F)F)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is WMWNRYMLTKMMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O3/c1-31-17-9-8-14(10-18(17)32-2)27-21(30)15-12-26-29-19(22(23,24)25)11-16(28-20(15)29)13-6-4-3-5-7-13/h3-10,12,16,19,28H,11H2,1-2H3,(H,27,30).
What are the key properties of N-(3,4-dimethoxyphenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-(3,4-dimethoxyphenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 446.43 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 3133778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).