[5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone

C20H22ClF3N4O — CID 135545753

IUPAC[5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2cc3n(n2)C(C(F)(F)F)CC(c2ccc(Cl)cc2)N3)CC1
InChIInChI=1S/C20H22ClF3N4O/c1-12-6-8-27(9-7-12)19(29)16-11-18-25-15(13-2-4-14(21)5-3-13)10-17(20(22,23)24)28(18)26-16/h2-5,11-12,15,17,25H,6-10H2,1H3
InChIKeyWYURWLRVDXBIHF-UHFFFAOYSA-N
MW426.87 g/mol
LogP5.07
Rot. Bonds2

About [5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone

[5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 135545753) has the molecular formula C20H22ClF3N4O and a molecular weight of 426.87 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone
PubChem CID135545753
Molecular FormulaC20H22ClF3N4O
Molecular Weight426.87 g/mol
Exact Mass426.14
IUPAC Name[5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2cc3n(n2)C(C(F)(F)F)CC(c2ccc(Cl)cc2)N3)CC1
InChIInChI=1S/C20H22ClF3N4O/c1-12-6-8-27(9-7-12)19(29)16-11-18-25-15(13-2-4-14(21)5-3-13)10-17(20(22,23)24)28(18)26-16/h2-5,11-12,15,17,25H,6-10H2,1H3
InChIKeyWYURWLRVDXBIHF-UHFFFAOYSA-N
XLogP5.07
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.87
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone (CID 135545753) is [5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone is CC1CCN(C(=O)c2cc3n(n2)C(C(F)(F)F)CC(c2ccc(Cl)cc2)N3)CC1.
What is the InChIKey of [5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is WYURWLRVDXBIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3N4O/c1-12-6-8-27(9-7-12)19(29)16-11-18-25-15(13-2-4-14(21)5-3-13)10-17(20(22,23)24)28(18)26-16/h2-5,11-12,15,17,25H,6-10H2,1H3.
What are the key properties of [5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone?
[5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 426.87 g/mol, XLogP of 5.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 135545753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).