[3-bromo-5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone

C19H15Br2F3N4O — CID 1111276

IUPAC[3-bromo-5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
SMILESO=C(c1nn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc2c1Br)N1CCCCC1
InChIInChI=1S/C19H15Br2F3N4O/c20-12-6-4-11(5-7-12)13-10-14(19(22,23)24)28-17(25-13)15(21)16(26-28)18(29)27-8-2-1-3-9-27/h4-7,10H,1-3,8-9H2
InChIKeyOBHFPVJAIHZXHX-UHFFFAOYSA-N
MW532.16 g/mol
LogP5.57
Rot. Bonds2

About [3-bromo-5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone

[3-bromo-5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone (PubChem CID 1111276) has the molecular formula C19H15Br2F3N4O and a molecular weight of 532.16 g/mol. Its IUPAC name is [3-bromo-5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[3-bromo-5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
PubChem CID1111276
Molecular FormulaC19H15Br2F3N4O
Molecular Weight532.16 g/mol
Exact Mass529.96
IUPAC Name[3-bromo-5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
SMILESO=C(c1nn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc2c1Br)N1CCCCC1
InChIInChI=1S/C19H15Br2F3N4O/c20-12-6-4-11(5-7-12)13-10-14(19(22,23)24)28-17(25-13)15(21)16(26-28)18(29)27-8-2-1-3-9-27/h4-7,10H,1-3,8-9H2
InChIKeyOBHFPVJAIHZXHX-UHFFFAOYSA-N
XLogP5.57
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.16
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-bromo-5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone?
The IUPAC name of [3-bromo-5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone (CID 1111276) is [3-bromo-5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [3-bromo-5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [3-bromo-5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone is O=C(c1nn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc2c1Br)N1CCCCC1.
What is the InChIKey of [3-bromo-5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone?
The InChIKey is OBHFPVJAIHZXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Br2F3N4O/c20-12-6-4-11(5-7-12)13-10-14(19(22,23)24)28-17(25-13)15(21)16(26-28)18(29)27-8-2-1-3-9-27/h4-7,10H,1-3,8-9H2.
What are the key properties of [3-bromo-5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone?
[3-bromo-5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone has a molecular weight of 532.16 g/mol, XLogP of 5.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 1111276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).