[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone

C27H24F3N7O — CID 19441656

IUPAC[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESCn1cc(CN2CCN(C(=O)c3cnn4c(C(F)(F)F)cc(-c5cccc6ccccc56)nc34)CC2)cn1
InChIInChI=1S/C27H24F3N7O/c1-34-16-18(14-31-34)17-35-9-11-36(12-10-35)26(38)22-15-32-37-24(27(28,29)30)13-23(33-25(22)37)21-8-4-6-19-5-2-3-7-20(19)21/h2-8,13-16H,9-12,17H2,1H3
InChIKeyUYTJLZWVRNPRNK-UHFFFAOYSA-N
MW519.53 g/mol
LogP4.26
Rot. Bonds4

About [4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone

[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (PubChem CID 19441656) has the molecular formula C27H24F3N7O and a molecular weight of 519.53 g/mol. Its IUPAC name is [4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.

Molecular Properties

Compound Name[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
PubChem CID19441656
Molecular FormulaC27H24F3N7O
Molecular Weight519.53 g/mol
Exact Mass519.20
IUPAC Name[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESCn1cc(CN2CCN(C(=O)c3cnn4c(C(F)(F)F)cc(-c5cccc6ccccc56)nc34)CC2)cn1
InChIInChI=1S/C27H24F3N7O/c1-34-16-18(14-31-34)17-35-9-11-36(12-10-35)26(38)22-15-32-37-24(27(28,29)30)13-23(33-25(22)37)21-8-4-6-19-5-2-3-7-20(19)21/h2-8,13-16H,9-12,17H2,1H3
InChIKeyUYTJLZWVRNPRNK-UHFFFAOYSA-N
XLogP4.26
TPSA71.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.53
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19441460
3,4-dihydro-1H-isoquinolin-2-yl-[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 4770796
5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl chloride
CID 7020408
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 4769353
(2-methyl-2,3-dihydroindol-1-yl)-[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 4771282
N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19460204
[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19441459
(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19441921
5-naphthalen-1-yl-7-(trifluoromethyl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19461927
5-naphthalen-1-yl-N-prop-2-enyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19460160
N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19461919
[7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19441397

Frequently Asked Questions

What is the IUPAC name of [4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The IUPAC name of [4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (CID 19441656) is [4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.
What is the SMILES notation for [4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The canonical SMILES for [4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is Cn1cc(CN2CCN(C(=O)c3cnn4c(C(F)(F)F)cc(-c5cccc6ccccc56)nc34)CC2)cn1.
What is the InChIKey of [4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The InChIKey is UYTJLZWVRNPRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N7O/c1-34-16-18(14-31-34)17-35-9-11-36(12-10-35)26(38)22-15-32-37-24(27(28,29)30)13-23(33-25(22)37)21-8-4-6-19-5-2-3-7-20(19)21/h2-8,13-16H,9-12,17H2,1H3.
What are the key properties of [4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone has a molecular weight of 519.53 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is sourced from PubChem (CID 19441656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).