azepan-1-yl-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone

C21H21F3N4O2 — CID 1111003

IUPACazepan-1-yl-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCCCCC4)cc3n2)cc1
InChIInChI=1S/C21H21F3N4O2/c1-30-15-8-6-14(7-9-15)16-12-18(21(22,23)24)28-19(25-16)13-17(26-28)20(29)27-10-4-2-3-5-11-27/h6-9,12-13H,2-5,10-11H2,1H3
InChIKeyPBHKXCYWSZPJIT-UHFFFAOYSA-N
MW418.42 g/mol
LogP4.44
Rot. Bonds3

About azepan-1-yl-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone

azepan-1-yl-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (PubChem CID 1111003) has the molecular formula C21H21F3N4O2 and a molecular weight of 418.42 g/mol. Its IUPAC name is azepan-1-yl-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
PubChem CID1111003
Molecular FormulaC21H21F3N4O2
Molecular Weight418.42 g/mol
Exact Mass418.16
IUPAC Nameazepan-1-yl-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCCCCC4)cc3n2)cc1
InChIInChI=1S/C21H21F3N4O2/c1-30-15-8-6-14(7-9-15)16-12-18(21(22,23)24)28-19(25-16)13-17(26-28)20(29)27-10-4-2-3-5-11-27/h6-9,12-13H,2-5,10-11H2,1H3
InChIKeyPBHKXCYWSZPJIT-UHFFFAOYSA-N
XLogP4.44
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-diethyl-2-(2-(4-(2-fluoroethoxy)phenyl)-5,7-dimethylpyrazolo(1,5-a)pyrimidin-3-yl)acetamide
CID 24895172
N,N-Diethyl-(2-(4-(2-(18F)fluoroethoxy)phenyl)-5,7-dimethylpyrazolo(1,5-A)pyrimidine-3-YL)acetamide
CID 23582365
N,N-Diethyl-2-(2-(4-methoxyphenyl)-5,7-dimethylpyrazolo(1,5-a)pyrimidin-3-yl)acetamide
CID 11595759
2-(2-(4-(3-fluoropropoxy)phenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-N,N-diethylacetamide
CID 24895170
2-{2-[4-(Cyclobutyloxy)phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}-N,N-diethylacetamide
CID 70495740
2-(5,7-diethyl-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl)-N,N-diethylacetamide
CID 71625545
2-(5,7-diethyl-2-(4-(2-fluoroethoxy)phenyl)pyrazolo(1,5-a)pyrimidin-3-yl)-N,N-diethylacetamide
CID 71625548
[5-(4-Methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl](morpholin-4-yl)methanone
CID 1046563
7-(Difluoromethyl)-5-(4-methoxyphenyl)-3-(4-thiomorpholinylcarbonyl)pyrazolo[1,5-a]pyrimidine
CID 1259788
5-(3,4-dimethoxyphenyl)-2-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-ylcarbonyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 4431057
7-(4-Methoxyphenyl)pyrazolo(1,5-a)pyrimidine-2-carboxylic acid
CID 4774630
5-(4-Ethoxyphenyl)-7-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 726942

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The IUPAC name of azepan-1-yl-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (CID 1111003) is azepan-1-yl-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.
What is the SMILES notation for azepan-1-yl-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The canonical SMILES for azepan-1-yl-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCCCCC4)cc3n2)cc1.
What is the InChIKey of azepan-1-yl-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The InChIKey is PBHKXCYWSZPJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O2/c1-30-15-8-6-14(7-9-15)16-12-18(21(22,23)24)28-19(25-16)13-17(26-28)20(29)27-10-4-2-3-5-11-27/h6-9,12-13H,2-5,10-11H2,1H3.
What are the key properties of azepan-1-yl-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
azepan-1-yl-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone has a molecular weight of 418.42 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is sourced from PubChem (CID 1111003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).