3-bromo-5-(4-bromophenyl)-N-(2-morpholin-4-ylethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C20H18Br2F3N5O2 — CID 1111280

IUPAC3-bromo-5-(4-bromophenyl)-N-(2-morpholin-4-ylethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCCN1CCOCC1)c1nn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc2c1Br
InChIInChI=1S/C20H18Br2F3N5O2/c21-13-3-1-12(2-4-13)14-11-15(20(23,24)25)30-18(27-14)16(22)17(28-30)19(31)26-5-6-29-7-9-32-10-8-29/h1-4,11H,5-10H2,(H,26,31)
InChIKeyHCHYMJXMNHQWKF-UHFFFAOYSA-N
MW577.20 g/mol
LogP4.00
Rot. Bonds5

About 3-bromo-5-(4-bromophenyl)-N-(2-morpholin-4-ylethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

3-bromo-5-(4-bromophenyl)-N-(2-morpholin-4-ylethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1111280) has the molecular formula C20H18Br2F3N5O2 and a molecular weight of 577.20 g/mol. Its IUPAC name is 3-bromo-5-(4-bromophenyl)-N-(2-morpholin-4-ylethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name3-bromo-5-(4-bromophenyl)-N-(2-morpholin-4-ylethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID1111280
Molecular FormulaC20H18Br2F3N5O2
Molecular Weight577.20 g/mol
Exact Mass574.98
IUPAC Name3-bromo-5-(4-bromophenyl)-N-(2-morpholin-4-ylethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCCN1CCOCC1)c1nn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc2c1Br
InChIInChI=1S/C20H18Br2F3N5O2/c21-13-3-1-12(2-4-13)14-11-15(20(23,24)25)30-18(27-14)16(22)17(28-30)19(31)26-5-6-29-7-9-32-10-8-29/h1-4,11H,5-10H2,(H,26,31)
InChIKeyHCHYMJXMNHQWKF-UHFFFAOYSA-N
XLogP4.00
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.20
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(4-bromophenyl)-N-(2-morpholin-4-ylethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 3-bromo-5-(4-bromophenyl)-N-(2-morpholin-4-ylethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1111280) is 3-bromo-5-(4-bromophenyl)-N-(2-morpholin-4-ylethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 3-bromo-5-(4-bromophenyl)-N-(2-morpholin-4-ylethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 3-bromo-5-(4-bromophenyl)-N-(2-morpholin-4-ylethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(NCCN1CCOCC1)c1nn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc2c1Br.
What is the InChIKey of 3-bromo-5-(4-bromophenyl)-N-(2-morpholin-4-ylethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is HCHYMJXMNHQWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Br2F3N5O2/c21-13-3-1-12(2-4-13)14-11-15(20(23,24)25)30-18(27-14)16(22)17(28-30)19(31)26-5-6-29-7-9-32-10-8-29/h1-4,11H,5-10H2,(H,26,31).
What are the key properties of 3-bromo-5-(4-bromophenyl)-N-(2-morpholin-4-ylethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
3-bromo-5-(4-bromophenyl)-N-(2-morpholin-4-ylethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 577.20 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(4-bromophenyl)-N-(2-morpholin-4-ylethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1111280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).