[4-[(4-methylphenyl)methyl]piperazin-1-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone

C29H30F3N5O — CID 19297284

IUPAC[4-[(4-methylphenyl)methyl]piperazin-1-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESCc1ccc(CN2CCN(C(=O)c3cc4nc(-c5ccc(C(C)C)cc5)cc(C(F)(F)F)n4n3)CC2)cc1
InChIInChI=1S/C29H30F3N5O/c1-19(2)22-8-10-23(11-9-22)24-16-26(29(30,31)32)37-27(33-24)17-25(34-37)28(38)36-14-12-35(13-15-36)18-21-6-4-20(3)5-7-21/h4-11,16-17,19H,12-15,18H2,1-3H3
InChIKeyWQWBNVMYELFNTC-UHFFFAOYSA-N
MW521.59 g/mol
LogP5.80
Rot. Bonds5

About [4-[(4-methylphenyl)methyl]piperazin-1-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone

[4-[(4-methylphenyl)methyl]piperazin-1-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (PubChem CID 19297284) has the molecular formula C29H30F3N5O and a molecular weight of 521.59 g/mol. Its IUPAC name is [4-[(4-methylphenyl)methyl]piperazin-1-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.

Molecular Properties

Compound Name[4-[(4-methylphenyl)methyl]piperazin-1-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
PubChem CID19297284
Molecular FormulaC29H30F3N5O
Molecular Weight521.59 g/mol
Exact Mass521.24
IUPAC Name[4-[(4-methylphenyl)methyl]piperazin-1-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESCc1ccc(CN2CCN(C(=O)c3cc4nc(-c5ccc(C(C)C)cc5)cc(C(F)(F)F)n4n3)CC2)cc1
InChIInChI=1S/C29H30F3N5O/c1-19(2)22-8-10-23(11-9-22)24-16-26(29(30,31)32)37-27(33-24)17-25(34-37)28(38)36-14-12-35(13-15-36)18-21-6-4-20(3)5-7-21/h4-11,16-17,19H,12-15,18H2,1-3H3
InChIKeyWQWBNVMYELFNTC-UHFFFAOYSA-N
XLogP5.80
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.59
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 19294980
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 19293275
[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19327292
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[5-naphthalen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 19329488
[4-[(4-methylphenyl)methyl]piperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
CID 19297129
N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19392693
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 19441424
[7-[chloro(difluoro)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19441599
5-(4-ethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 4771477
[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 19297003
[4-(furan-2-ylmethyl)piperazin-1-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 19441587
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19394788

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methylphenyl)methyl]piperazin-1-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The IUPAC name of [4-[(4-methylphenyl)methyl]piperazin-1-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (CID 19297284) is [4-[(4-methylphenyl)methyl]piperazin-1-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.
What is the SMILES notation for [4-[(4-methylphenyl)methyl]piperazin-1-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The canonical SMILES for [4-[(4-methylphenyl)methyl]piperazin-1-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is Cc1ccc(CN2CCN(C(=O)c3cc4nc(-c5ccc(C(C)C)cc5)cc(C(F)(F)F)n4n3)CC2)cc1.
What is the InChIKey of [4-[(4-methylphenyl)methyl]piperazin-1-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The InChIKey is WQWBNVMYELFNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N5O/c1-19(2)22-8-10-23(11-9-22)24-16-26(29(30,31)32)37-27(33-24)17-25(34-37)28(38)36-14-12-35(13-15-36)18-21-6-4-20(3)5-7-21/h4-11,16-17,19H,12-15,18H2,1-3H3.
What are the key properties of [4-[(4-methylphenyl)methyl]piperazin-1-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
[4-[(4-methylphenyl)methyl]piperazin-1-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone has a molecular weight of 521.59 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methylphenyl)methyl]piperazin-1-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is sourced from PubChem (CID 19297284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).