[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperidin-1-yl)methanone

C21H21F3N4O — CID 15998029

IUPAC[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCC(C)CC4)c3n2)cc1
InChIInChI=1S/C21H21F3N4O/c1-13-3-5-15(6-4-13)17-11-18(21(22,23)24)28-19(26-17)16(12-25-28)20(29)27-9-7-14(2)8-10-27/h3-6,11-12,14H,7-10H2,1-2H3
InChIKeyKMEKEQRUCMNIBN-UHFFFAOYSA-N
MW402.42 g/mol
LogP4.60
Rot. Bonds2

About [5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperidin-1-yl)methanone

[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 15998029) has the molecular formula C21H21F3N4O and a molecular weight of 402.42 g/mol. Its IUPAC name is [5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperidin-1-yl)methanone
PubChem CID15998029
Molecular FormulaC21H21F3N4O
Molecular Weight402.42 g/mol
Exact Mass402.17
IUPAC Name[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCC(C)CC4)c3n2)cc1
InChIInChI=1S/C21H21F3N4O/c1-13-3-5-15(6-4-13)17-11-18(21(22,23)24)28-19(26-17)16(12-25-28)20(29)27-9-7-14(2)8-10-27/h3-6,11-12,14H,7-10H2,1-2H3
InChIKeyKMEKEQRUCMNIBN-UHFFFAOYSA-N
XLogP4.60
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 2031425
[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone
CID 1111010
(4-methylpiperazin-1-yl)-[5-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 147994914
(2-methoxy-2-oxoethyl) 5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 46266155
(4-benzylpiperidin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 59011454
ethyl 4-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazine-1-carboxylate
CID 19441568
[5-(3,4-dihydroxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone
CID 136596046
ethyl 1-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine-4-carboxylate
CID 6615965
[5-[4-(4-methylpiperazin-1-yl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-morpholin-4-ylmethanone
CID 147820406
N-(2-methylphenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122174343
[5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-pyrrolidin-1-ylmethanone
CID 649451
[5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-4-ium-1-yl)methanone
CID 6969266

Frequently Asked Questions

What is the IUPAC name of [5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperidin-1-yl)methanone (CID 15998029) is [5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperidin-1-yl)methanone is Cc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCC(C)CC4)c3n2)cc1.
What is the InChIKey of [5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is KMEKEQRUCMNIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O/c1-13-3-5-15(6-4-13)17-11-18(21(22,23)24)28-19(26-17)16(12-25-28)20(29)27-9-7-14(2)8-10-27/h3-6,11-12,14H,7-10H2,1-2H3.
What are the key properties of [5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperidin-1-yl)methanone?
[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 402.42 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 15998029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).