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

C20H17F6N5O2 — CID 147994914

IUPAC(4-methylpiperazin-1-yl)-[5-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESCN1CCN(C(=O)c2cnn3c(C(F)(F)F)cc(-c4ccc(OC(F)(F)F)cc4)nc23)CC1
InChIInChI=1S/C20H17F6N5O2/c1-29-6-8-30(9-7-29)18(32)14-11-27-31-16(19(21,22)23)10-15(28-17(14)31)12-2-4-13(5-3-12)33-20(24,25)26/h2-5,10-11H,6-9H2,1H3
InChIKeyIVUPCLJOXKNMRI-UHFFFAOYSA-N
MW473.38 g/mol
LogP3.70
Rot. Bonds3

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

(4-methylpiperazin-1-yl)-[5-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (PubChem CID 147994914) has the molecular formula C20H17F6N5O2 and a molecular weight of 473.38 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-[5-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.

Molecular Properties

Compound Name(4-methylpiperazin-1-yl)-[5-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
PubChem CID147994914
Molecular FormulaC20H17F6N5O2
Molecular Weight473.38 g/mol
Exact Mass473.13
IUPAC Name(4-methylpiperazin-1-yl)-[5-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESCN1CCN(C(=O)c2cnn3c(C(F)(F)F)cc(-c4ccc(OC(F)(F)F)cc4)nc23)CC1
InChIInChI=1S/C20H17F6N5O2/c1-29-6-8-30(9-7-29)18(32)14-11-27-31-16(19(21,22)23)10-15(28-17(14)31)12-2-4-13(5-3-12)33-20(24,25)26/h2-5,10-11H,6-9H2,1H3
InChIKeyIVUPCLJOXKNMRI-UHFFFAOYSA-N
XLogP3.70
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.38
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone
CID 1111010
[5-[4-(4-methylpiperazin-1-yl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-morpholin-4-ylmethanone
CID 147820406
(4-methylpiperazin-1-yl)-[7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 5011272
[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 15998029
(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
[4-(furan-2-ylmethyl)piperazin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 19572552
propan-2-yl 5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 56689857
[5-(3,4-dihydroxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone
CID 136596046
[5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 2031425
methyl 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 673655
[5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-pyrrolidin-1-ylmethanone
CID 649451

Frequently Asked Questions

What is the IUPAC name of (4-methylpiperazin-1-yl)-[5-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The IUPAC name of (4-methylpiperazin-1-yl)-[5-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (CID 147994914) is (4-methylpiperazin-1-yl)-[5-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.
What is the SMILES notation for (4-methylpiperazin-1-yl)-[5-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The canonical SMILES for (4-methylpiperazin-1-yl)-[5-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is CN1CCN(C(=O)c2cnn3c(C(F)(F)F)cc(-c4ccc(OC(F)(F)F)cc4)nc23)CC1.
What is the InChIKey of (4-methylpiperazin-1-yl)-[5-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The InChIKey is IVUPCLJOXKNMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F6N5O2/c1-29-6-8-30(9-7-29)18(32)14-11-27-31-16(19(21,22)23)10-15(28-17(14)31)12-2-4-13(5-3-12)33-20(24,25)26/h2-5,10-11H,6-9H2,1H3.
What are the key properties of (4-methylpiperazin-1-yl)-[5-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
(4-methylpiperazin-1-yl)-[5-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone has a molecular weight of 473.38 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)-[5-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is sourced from PubChem (CID 147994914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).