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

C19H21F4N5O — CID 1126903

IUPAC[(5S,7R)-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccc(F)cc2)N3)CC1
InChIInChI=1S/C19H21F4N5O/c1-26-6-8-27(9-7-26)18(29)15-11-17-24-14(12-2-4-13(20)5-3-12)10-16(19(21,22)23)28(17)25-15/h2-5,11,14,16,24H,6-10H2,1H3/t14-,16+/m0/s1
InChIKeyKJCNWIBVQCNNPG-GOEBONIOSA-N
MW411.40 g/mol
LogP3.07
Rot. Bonds2

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

[(5S,7R)-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 1126903) has the molecular formula C19H21F4N5O and a molecular weight of 411.40 g/mol. Its IUPAC name is [(5S,7R)-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(5S,7R)-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID1126903
Molecular FormulaC19H21F4N5O
Molecular Weight411.40 g/mol
Exact Mass411.17
IUPAC Name[(5S,7R)-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccc(F)cc2)N3)CC1
InChIInChI=1S/C19H21F4N5O/c1-26-6-8-27(9-7-26)18(29)15-11-17-24-14(12-2-4-13(20)5-3-12)10-16(19(21,22)23)28(17)25-15/h2-5,11,14,16,24H,6-10H2,1H3/t14-,16+/m0/s1
InChIKeyKJCNWIBVQCNNPG-GOEBONIOSA-N
XLogP3.07
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.40
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(4-methylpiperazin-1-yl)-[(5R,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 135984481
[(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
[4-(1-adamantyl)piperazin-1-yl]-[(5R,7S)-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 135896457
[(5S,7S)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
CID 135682929
[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
[5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
CID 3134054
5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 3468034
[(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
ethyl 4-[(5R,7S)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazine-1-carboxylate
CID 136853412
ethyl 4-[(5S,7R)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazine-1-carboxylate
CID 136853229

Frequently Asked Questions

What is the IUPAC name of [(5S,7R)-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [(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) is [(5S,7R)-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [(5S,7R)-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [(5S,7R)-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccc(F)cc2)N3)CC1.
What is the InChIKey of [(5S,7R)-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is KJCNWIBVQCNNPG-GOEBONIOSA-N. The full InChI is InChI=1S/C19H21F4N5O/c1-26-6-8-27(9-7-26)18(29)15-11-17-24-14(12-2-4-13(20)5-3-12)10-16(19(21,22)23)28(17)25-15/h2-5,11,14,16,24H,6-10H2,1H3/t14-,16+/m0/s1.
What are the key properties of [(5S,7R)-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone?
[(5S,7R)-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 411.40 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,7R)-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 1126903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).