2-methyl-1-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one

C17H25F3N4O — CID 136760758

IUPAC2-methyl-1-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one
SMILESCc1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](C1CCCN(C(=O)C(C)C)C1)N2
InChIInChI=1S/C17H25F3N4O/c1-10(2)16(25)23-6-4-5-12(9-23)13-8-14(17(18,19)20)24-15(21-13)7-11(3)22-24/h7,10,12-14,21H,4-6,8-9H2,1-3H3/t12?,13-,14+/m0/s1
InChIKeyVDGCIZPDRMWSGT-KFTPUPIBSA-N
MW358.41 g/mol
LogP3.37
Rot. Bonds2

About 2-methyl-1-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one

2-methyl-1-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one (PubChem CID 136760758) has the molecular formula C17H25F3N4O and a molecular weight of 358.41 g/mol. Its IUPAC name is 2-methyl-1-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one
PubChem CID136760758
Molecular FormulaC17H25F3N4O
Molecular Weight358.41 g/mol
Exact Mass358.20
IUPAC Name2-methyl-1-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one
SMILESCc1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](C1CCCN(C(=O)C(C)C)C1)N2
InChIInChI=1S/C17H25F3N4O/c1-10(2)16(25)23-6-4-5-12(9-23)13-8-14(17(18,19)20)24-15(21-13)7-11(3)22-24/h7,10,12-14,21H,4-6,8-9H2,1-3H3/t12?,13-,14+/m0/s1
InChIKeyVDGCIZPDRMWSGT-KFTPUPIBSA-N
XLogP3.37
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Cyclopropyl-[4-[(2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl)methylamino]piperidin-1-yl]methanone
CID 136196595
1-[4-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]butan-1-one
CID 136760533
2-methyl-1-[4-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one
CID 136760534
cyclopropyl-[4-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 136760535
2-methoxy-1-[4-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone
CID 136760542
1-[4-[(5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]butan-1-one
CID 136761299
2,2-dimethyl-1-[4-[(5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]propan-1-one
CID 136761302
2-methoxy-1-[4-[(5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]ethanone
CID 136761303
1-[4-[(5S,7R)-2-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methoxyethanone
CID 136760691
N-(3-methylbutyl)-4-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide
CID 20928939
N-[2-(cyclohexen-1-yl)ethyl]-4-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide
CID 20928954
N-Cyclohexyl-4-{2-methyl-5-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrimidin-4-YL}butanamide
CID 20928957

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one (CID 136760758) is 2-methyl-1-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one is Cc1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](C1CCCN(C(=O)C(C)C)C1)N2.
What is the InChIKey of 2-methyl-1-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one?
The InChIKey is VDGCIZPDRMWSGT-KFTPUPIBSA-N. The full InChI is InChI=1S/C17H25F3N4O/c1-10(2)16(25)23-6-4-5-12(9-23)13-8-14(17(18,19)20)24-15(21-13)7-11(3)22-24/h7,10,12-14,21H,4-6,8-9H2,1-3H3/t12?,13-,14+/m0/s1.
What are the key properties of 2-methyl-1-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one?
2-methyl-1-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one has a molecular weight of 358.41 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 136760758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).