(4-methylpiperazin-1-yl)-[(5R,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone

C19H22F3N5O — CID 135984481

IUPAC(4-methylpiperazin-1-yl)-[(5R,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESCN1CCN(C(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccccc2)N3)CC1
InChIInChI=1S/C19H22F3N5O/c1-25-7-9-26(10-8-25)18(28)15-12-17-23-14(13-5-3-2-4-6-13)11-16(19(20,21)22)27(17)24-15/h2-6,12,14,16,23H,7-11H2,1H3/t14-,16+/m1/s1
InChIKeyITPGVPBKOMDJSM-ZBFHGGJFSA-N
MW393.41 g/mol
LogP2.93
Rot. Bonds2

About (4-methylpiperazin-1-yl)-[(5R,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone

(4-methylpiperazin-1-yl)-[(5R,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone (PubChem CID 135984481) has the molecular formula C19H22F3N5O and a molecular weight of 393.41 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-[(5R,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone.

Molecular Properties

Compound Name(4-methylpiperazin-1-yl)-[(5R,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
PubChem CID135984481
Molecular FormulaC19H22F3N5O
Molecular Weight393.41 g/mol
Exact Mass393.18
IUPAC Name(4-methylpiperazin-1-yl)-[(5R,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESCN1CCN(C(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccccc2)N3)CC1
InChIInChI=1S/C19H22F3N5O/c1-25-7-9-26(10-8-25)18(28)15-12-17-23-14(13-5-3-2-4-6-13)11-16(19(20,21)22)27(17)24-15/h2-6,12,14,16,23H,7-11H2,1H3/t14-,16+/m1/s1
InChIKeyITPGVPBKOMDJSM-ZBFHGGJFSA-N
XLogP2.93
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(5S,7R)-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 1126903
[(5S,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 136852728
[(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 136852726
furan-2-yl-[4-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]methanone
CID 135652585
[(5R,7S)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-phenylpiperazin-1-yl)methanone
CID 136754944
(4-benzhydrylpiperazin-1-yl)-[(5S,7S)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 136900088
[(5S,7S)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
CID 135682929
[(2S)-2-methylpiperidin-1-yl]-[(5S,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 136818087
[(2R,4R)-2,4-dimethylpiperidin-1-yl]-[(5S,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 137021611
(4-benzylpiperazin-1-yl)-[(5R,7R)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 135948706
[5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone
CID 135545753
azepan-1-yl-[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 4177651

Frequently Asked Questions

What is the IUPAC name of (4-methylpiperazin-1-yl)-[(5R,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The IUPAC name of (4-methylpiperazin-1-yl)-[(5R,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone (CID 135984481) is (4-methylpiperazin-1-yl)-[(5R,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone.
What is the SMILES notation for (4-methylpiperazin-1-yl)-[(5R,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The canonical SMILES for (4-methylpiperazin-1-yl)-[(5R,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone is CN1CCN(C(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccccc2)N3)CC1.
What is the InChIKey of (4-methylpiperazin-1-yl)-[(5R,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The InChIKey is ITPGVPBKOMDJSM-ZBFHGGJFSA-N. The full InChI is InChI=1S/C19H22F3N5O/c1-25-7-9-26(10-8-25)18(28)15-12-17-23-14(13-5-3-2-4-6-13)11-16(19(20,21)22)27(17)24-15/h2-6,12,14,16,23H,7-11H2,1H3/t14-,16+/m1/s1.
What are the key properties of (4-methylpiperazin-1-yl)-[(5R,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone?
(4-methylpiperazin-1-yl)-[(5R,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone has a molecular weight of 393.41 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)-[(5R,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone is sourced from PubChem (CID 135984481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).