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

C17H25F3N4O — CID 136760533

IUPAC1-[4-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCC([C@@H]2C[C@H](C(F)(F)F)n3nc(C)cc3N2)CC1
InChIInChI=1S/C17H25F3N4O/c1-3-4-16(25)23-7-5-12(6-8-23)13-10-14(17(18,19)20)24-15(21-13)9-11(2)22-24/h9,12-14,21H,3-8,10H2,1-2H3/t13-,14+/m0/s1
InChIKeyMCGFCBBCVLCOIM-UONOGXRCSA-N
MW358.41 g/mol
LogP3.52
Rot. Bonds3

About 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

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 (PubChem CID 136760533) has the molecular formula C17H25F3N4O and a molecular weight of 358.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[4-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]butan-1-one
PubChem CID136760533
Molecular FormulaC17H25F3N4O
Molecular Weight358.41 g/mol
Exact Mass358.20
IUPAC Name1-[4-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCC([C@@H]2C[C@H](C(F)(F)F)n3nc(C)cc3N2)CC1
InChIInChI=1S/C17H25F3N4O/c1-3-4-16(25)23-7-5-12(6-8-23)13-10-14(17(18,19)20)24-15(21-13)9-11(2)22-24/h9,12-14,21H,3-8,10H2,1-2H3/t13-,14+/m0/s1
InChIKeyMCGFCBBCVLCOIM-UONOGXRCSA-N
XLogP3.52
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC(=O)N1CCC([C@@H]2C[C@H](C(F)(F)F)n3nc(C)cc3N2)CC1.
What is the InChIKey of 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?
The InChIKey is MCGFCBBCVLCOIM-UONOGXRCSA-N. The full InChI is InChI=1S/C17H25F3N4O/c1-3-4-16(25)23-7-5-12(6-8-23)13-10-14(17(18,19)20)24-15(21-13)9-11(2)22-24/h9,12-14,21H,3-8,10H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 358.41 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136760533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).