(1-methylpiperidin-3-yl)methyl 5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate

C21H20F4N4O2 — CID 46267481

IUPAC(1-methylpiperidin-3-yl)methyl 5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCN1CCCC(COC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccc(F)cc4)nc23)C1
InChIInChI=1S/C21H20F4N4O2/c1-28-8-2-3-13(11-28)12-31-20(30)16-10-26-29-18(21(23,24)25)9-17(27-19(16)29)14-4-6-15(22)7-5-14/h4-7,9-10,13H,2-3,8,11-12H2,1H3
InChIKeyHREWOCHOINHKFB-UHFFFAOYSA-N
MW436.41 g/mol
LogP4.05
Rot. Bonds4

About (1-methylpiperidin-3-yl)methyl 5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate

(1-methylpiperidin-3-yl)methyl 5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 46267481) has the molecular formula C21H20F4N4O2 and a molecular weight of 436.41 g/mol. Its IUPAC name is (1-methylpiperidin-3-yl)methyl 5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Name(1-methylpiperidin-3-yl)methyl 5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID46267481
Molecular FormulaC21H20F4N4O2
Molecular Weight436.41 g/mol
Exact Mass436.15
IUPAC Name(1-methylpiperidin-3-yl)methyl 5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCN1CCCC(COC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccc(F)cc4)nc23)C1
InChIInChI=1S/C21H20F4N4O2/c1-28-8-2-3-13(11-28)12-31-20(30)16-10-26-29-18(21(23,24)25)9-17(27-19(16)29)14-4-6-15(22)7-5-14/h4-7,9-10,13H,2-3,8,11-12H2,1H3
InChIKeyHREWOCHOINHKFB-UHFFFAOYSA-N
XLogP4.05
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.41
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 7-methyl-2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 679547
Ethyl 7-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 754764
Ethyl 5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 1111210
(7-Difluoromethyl-5-phenyl-pyrazolo[1,5-a]pyrimidin-3-yl)-morpholin-4-yl-methanone
CID 652417
7-(difluoromethyl)-N-morpholin-4-yl-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 995380
Ethyl 5-amino-1-(6-benzyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)pyrazole-4-carboxylate
CID 1988334
Ethyl 1-{[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbonyl}-3-piperidinecarboxylate
CID 2980779
Ethyl 2-(4-methylphenyl)-7-phenylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 9551527
Methyl 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 673655
5-Phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 804063
Ethyl 5-(4-fluorophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 822828
3-(4-Morpholinylcarbonyl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 1004815

Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-3-yl)methyl 5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of (1-methylpiperidin-3-yl)methyl 5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 46267481) is (1-methylpiperidin-3-yl)methyl 5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for (1-methylpiperidin-3-yl)methyl 5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for (1-methylpiperidin-3-yl)methyl 5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate is CN1CCCC(COC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccc(F)cc4)nc23)C1.
What is the InChIKey of (1-methylpiperidin-3-yl)methyl 5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is HREWOCHOINHKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N4O2/c1-28-8-2-3-13(11-28)12-31-20(30)16-10-26-29-18(21(23,24)25)9-17(27-19(16)29)14-4-6-15(22)7-5-14/h4-7,9-10,13H,2-3,8,11-12H2,1H3.
What are the key properties of (1-methylpiperidin-3-yl)methyl 5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
(1-methylpiperidin-3-yl)methyl 5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 436.41 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-3-yl)methyl 5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 46267481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).