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

C21H20F4N4O2 — CID 92736449

IUPAC[(3R)-1-methylpiperidin-3-yl]methyl 5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCN1CCC[C@@H](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/t13-/m1/s1
InChIKeyHREWOCHOINHKFB-CYBMUJFWSA-N
MW436.41 g/mol
LogP4.05
Rot. Bonds4

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

[(3R)-1-methylpiperidin-3-yl]methyl 5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 92736449) has the molecular formula C21H20F4N4O2 and a molecular weight of 436.41 g/mol. Its IUPAC name is [(3R)-1-methylpiperidin-3-yl]methyl 5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Name[(3R)-1-methylpiperidin-3-yl]methyl 5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID92736449
Molecular FormulaC21H20F4N4O2
Molecular Weight436.41 g/mol
Exact Mass436.15
IUPAC Name[(3R)-1-methylpiperidin-3-yl]methyl 5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCN1CCC[C@@H](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/t13-/m1/s1
InChIKeyHREWOCHOINHKFB-CYBMUJFWSA-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

[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 6552233
(2-methoxy-2-oxoethyl) 5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 46266155
5-(4-fluorophenyl)-N-(2-methoxyethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4261634
ethyl 5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 998722
methyl 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 673655
propan-2-yl 5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 56689857
(4-methylpiperazin-1-yl)-[5-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 147994914
5-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 3131909
N-(4-chloro-2,5-dimethoxyphenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 2173697
[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone
CID 1111010
5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 650903
[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 15998029

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-methylpiperidin-3-yl]methyl 5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of [(3R)-1-methylpiperidin-3-yl]methyl 5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 92736449) is [(3R)-1-methylpiperidin-3-yl]methyl 5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for [(3R)-1-methylpiperidin-3-yl]methyl 5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for [(3R)-1-methylpiperidin-3-yl]methyl 5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate is CN1CCC[C@@H](COC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccc(F)cc4)nc23)C1.
What is the InChIKey of [(3R)-1-methylpiperidin-3-yl]methyl 5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is HREWOCHOINHKFB-CYBMUJFWSA-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/t13-/m1/s1.
What are the key properties of [(3R)-1-methylpiperidin-3-yl]methyl 5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
[(3R)-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 [(3R)-1-methylpiperidin-3-yl]methyl 5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 92736449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).