[4-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone

C19H25F3N6O — CID 135963601

IUPAC[4-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone
SMILESCC[C@@H]1C[C@H](C(F)(F)F)n2nc(C3CCN(C(=O)c4ccnn4C)CC3)cc2N1
InChIInChI=1S/C19H25F3N6O/c1-3-13-10-16(19(20,21)22)28-17(24-13)11-14(25-28)12-5-8-27(9-6-12)18(29)15-4-7-23-26(15)2/h4,7,11-13,16,24H,3,5-6,8-10H2,1-2H3/t13-,16-/m1/s1
InChIKeyWPSYKYCTYSJGBB-CZUORRHYSA-N
MW410.44 g/mol
LogP3.33
Rot. Bonds3

About [4-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone

[4-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone (PubChem CID 135963601) has the molecular formula C19H25F3N6O and a molecular weight of 410.44 g/mol. Its IUPAC name is [4-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[4-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone
PubChem CID135963601
Molecular FormulaC19H25F3N6O
Molecular Weight410.44 g/mol
Exact Mass410.20
IUPAC Name[4-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone
SMILESCC[C@@H]1C[C@H](C(F)(F)F)n2nc(C3CCN(C(=O)c4ccnn4C)CC3)cc2N1
InChIInChI=1S/C19H25F3N6O/c1-3-13-10-16(19(20,21)22)28-17(24-13)11-14(25-28)12-5-8-27(9-6-12)18(29)15-4-7-23-26(15)2/h4,7,11-13,16,24H,3,5-6,8-10H2,1-2H3/t13-,16-/m1/s1
InChIKeyWPSYKYCTYSJGBB-CZUORRHYSA-N
XLogP3.33
TPSA67.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone?
The IUPAC name of [4-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone (CID 135963601) is [4-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [4-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone?
The canonical SMILES for [4-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone is CC[C@@H]1C[C@H](C(F)(F)F)n2nc(C3CCN(C(=O)c4ccnn4C)CC3)cc2N1.
What is the InChIKey of [4-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone?
The InChIKey is WPSYKYCTYSJGBB-CZUORRHYSA-N. The full InChI is InChI=1S/C19H25F3N6O/c1-3-13-10-16(19(20,21)22)28-17(24-13)11-14(25-28)12-5-8-27(9-6-12)18(29)15-4-7-23-26(15)2/h4,7,11-13,16,24H,3,5-6,8-10H2,1-2H3/t13-,16-/m1/s1.
What are the key properties of [4-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone?
[4-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone has a molecular weight of 410.44 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 135963601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).