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

C22H24F3N5O4 — CID 5011272

IUPAC(4-methylpiperazin-1-yl)-[7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESCOc1cc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCN(C)CC4)c3n2)cc(OC)c1OC
InChIInChI=1S/C22H24F3N5O4/c1-28-5-7-29(8-6-28)21(31)14-12-26-30-18(22(23,24)25)11-15(27-20(14)30)13-9-16(32-2)19(34-4)17(10-13)33-3/h9-12H,5-8H2,1-4H3
InChIKeyUJRMOGXYYUNGAI-UHFFFAOYSA-N
MW479.46 g/mol
LogP2.83
Rot. Bonds5

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

(4-methylpiperazin-1-yl)-[7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (PubChem CID 5011272) has the molecular formula C22H24F3N5O4 and a molecular weight of 479.46 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-[7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.

Molecular Properties

Compound Name(4-methylpiperazin-1-yl)-[7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
PubChem CID5011272
Molecular FormulaC22H24F3N5O4
Molecular Weight479.46 g/mol
Exact Mass479.18
IUPAC Name(4-methylpiperazin-1-yl)-[7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESCOc1cc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCN(C)CC4)c3n2)cc(OC)c1OC
InChIInChI=1S/C22H24F3N5O4/c1-28-5-7-29(8-6-28)21(31)14-12-26-30-18(22(23,24)25)11-15(27-20(14)30)13-9-16(32-2)19(34-4)17(10-13)33-3/h9-12H,5-8H2,1-4H3
InChIKeyUJRMOGXYYUNGAI-UHFFFAOYSA-N
XLogP2.83
TPSA81.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.46
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

morpholin-4-yl-[7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 3878547
(4-methylpiperazin-1-yl)-[5-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 147994914
[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-(4-methylpiperazin-1-yl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-morpholin-4-ylmethanone
CID 147820406
[4-(2-chlorophenyl)piperazin-1-yl]-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 15995084
ethyl 1-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine-4-carboxylate
CID 6615965
[5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 2031425
N-(oxolan-2-ylmethyl)-7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4118986
[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 15998029
[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 15997015
[5-(3,4-dihydroxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone
CID 136596046

Frequently Asked Questions

What is the IUPAC name of (4-methylpiperazin-1-yl)-[7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The IUPAC name of (4-methylpiperazin-1-yl)-[7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (CID 5011272) is (4-methylpiperazin-1-yl)-[7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.
What is the SMILES notation for (4-methylpiperazin-1-yl)-[7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The canonical SMILES for (4-methylpiperazin-1-yl)-[7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is COc1cc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCN(C)CC4)c3n2)cc(OC)c1OC.
What is the InChIKey of (4-methylpiperazin-1-yl)-[7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The InChIKey is UJRMOGXYYUNGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N5O4/c1-28-5-7-29(8-6-28)21(31)14-12-26-30-18(22(23,24)25)11-15(27-20(14)30)13-9-16(32-2)19(34-4)17(10-13)33-3/h9-12H,5-8H2,1-4H3.
What are the key properties of (4-methylpiperazin-1-yl)-[7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
(4-methylpiperazin-1-yl)-[7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone has a molecular weight of 479.46 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)-[7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is sourced from PubChem (CID 5011272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).