7-[3-chloro-4-(2,4-dimethylpentoxy)phenyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;ethane

C22H27ClF3N3O — CID 145286225

IUPAC7-[3-chloro-4-(2,4-dimethylpentoxy)phenyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;ethane
SMILESCC.CC(C)CC(C)COc1ccc(-c2ccnc3cc(C(F)(F)F)nn23)cc1Cl
InChIInChI=1S/C20H21ClF3N3O.C2H6/c1-12(2)8-13(3)11-28-17-5-4-14(9-15(17)21)16-6-7-25-19-10-18(20(22,23)24)26-27(16)19;1-2/h4-7,9-10,12-13H,8,11H2,1-3H3;1-2H3
InChIKeyVNHYFCHFBUKSEP-UHFFFAOYSA-N
MW441.93 g/mol
LogP7.16
Rot. Bonds6

About 7-[3-chloro-4-(2,4-dimethylpentoxy)phenyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;ethane

7-[3-chloro-4-(2,4-dimethylpentoxy)phenyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;ethane (PubChem CID 145286225) has the molecular formula C22H27ClF3N3O and a molecular weight of 441.93 g/mol. Its IUPAC name is 7-[3-chloro-4-(2,4-dimethylpentoxy)phenyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;ethane.

Molecular Properties

Compound Name7-[3-chloro-4-(2,4-dimethylpentoxy)phenyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;ethane
PubChem CID145286225
Molecular FormulaC22H27ClF3N3O
Molecular Weight441.93 g/mol
Exact Mass441.18
IUPAC Name7-[3-chloro-4-(2,4-dimethylpentoxy)phenyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;ethane
SMILESCC.CC(C)CC(C)COc1ccc(-c2ccnc3cc(C(F)(F)F)nn23)cc1Cl
InChIInChI=1S/C20H21ClF3N3O.C2H6/c1-12(2)8-13(3)11-28-17-5-4-14(9-15(17)21)16-6-7-25-19-10-18(20(22,23)24)26-27(16)19;1-2/h4-7,9-10,12-13H,8,11H2,1-3H3;1-2H3
InChIKeyVNHYFCHFBUKSEP-UHFFFAOYSA-N
XLogP7.16
TPSA39.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.93
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[2-fluoro-4-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 135284754
4-[3-chloro-4-(2,4-dimethylpentoxy)phenyl]-1H-pyrazolo[3,4-b]pyridine
CID 145286186
2-(difluoromethyl)-4-[4-(2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyridine
CID 123296876
5-chloro-4-[4-[(2S)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-fluoropyridine
CID 152541991
4-[4-(2,4-dimethylpentoxy)-3-fluorophenyl]-2-fluoropyridine
CID 163987326
N-[4-[3-chloro-4-(2,4-dimethylpentoxy)phenyl]-2-pyridinyl]-1,3-thiazol-2-amine
CID 145286245
5-[2-chloro-4-[2-(trifluoromethyl)pyrimidin-4-yl]phenoxy]-2,4-dimethylpentan-2-amine
CID 135282767
N-[4-[4-[(2R)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 138506530
4-chloro-5-[(2S)-2,4-dimethylpentoxy]-2-pyridin-4-ylpyridine
CID 150370518
4-[4-[(2S)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-3-fluoropyridine
CID 150539730
[(2S)-1-[4-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate
CID 175158828
4-[4-chloro-5-(2,4-dimethylpentoxy)-2-pyridinyl]-7-(trifluoromethyl)quinoline
CID 144939963

Frequently Asked Questions

What is the IUPAC name of 7-[3-chloro-4-(2,4-dimethylpentoxy)phenyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;ethane?
The IUPAC name of 7-[3-chloro-4-(2,4-dimethylpentoxy)phenyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;ethane (CID 145286225) is 7-[3-chloro-4-(2,4-dimethylpentoxy)phenyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;ethane.
What is the SMILES notation for 7-[3-chloro-4-(2,4-dimethylpentoxy)phenyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;ethane?
The canonical SMILES for 7-[3-chloro-4-(2,4-dimethylpentoxy)phenyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;ethane is CC.CC(C)CC(C)COc1ccc(-c2ccnc3cc(C(F)(F)F)nn23)cc1Cl.
What is the InChIKey of 7-[3-chloro-4-(2,4-dimethylpentoxy)phenyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;ethane?
The InChIKey is VNHYFCHFBUKSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3N3O.C2H6/c1-12(2)8-13(3)11-28-17-5-4-14(9-15(17)21)16-6-7-25-19-10-18(20(22,23)24)26-27(16)19;1-2/h4-7,9-10,12-13H,8,11H2,1-3H3;1-2H3.
What are the key properties of 7-[3-chloro-4-(2,4-dimethylpentoxy)phenyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;ethane?
7-[3-chloro-4-(2,4-dimethylpentoxy)phenyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;ethane has a molecular weight of 441.93 g/mol, XLogP of 7.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-chloro-4-(2,4-dimethylpentoxy)phenyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;ethane is sourced from PubChem (CID 145286225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).