[5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone

C18H17BrClF3N4O2 — CID 3133888

IUPAC[5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone
SMILESO=C(c1nn2c(c1Cl)NC(c1ccc(Br)cc1)CC2C(F)(F)F)N1CCOCC1
InChIInChI=1S/C18H17BrClF3N4O2/c19-11-3-1-10(2-4-11)12-9-13(18(21,22)23)27-16(24-12)14(20)15(25-27)17(28)26-5-7-29-8-6-26/h1-4,12-13,24H,5-9H2
InChIKeyDHQPZAVXOXCCCW-UHFFFAOYSA-N
MW493.71 g/mol
LogP4.43
Rot. Bonds2

About [5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone

[5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone (PubChem CID 3133888) has the molecular formula C18H17BrClF3N4O2 and a molecular weight of 493.71 g/mol. Its IUPAC name is [5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone
PubChem CID3133888
Molecular FormulaC18H17BrClF3N4O2
Molecular Weight493.71 g/mol
Exact Mass492.02
IUPAC Name[5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone
SMILESO=C(c1nn2c(c1Cl)NC(c1ccc(Br)cc1)CC2C(F)(F)F)N1CCOCC1
InChIInChI=1S/C18H17BrClF3N4O2/c19-11-3-1-10(2-4-11)12-9-13(18(21,22)23)27-16(24-12)14(20)15(25-27)17(28)26-5-7-29-8-6-26/h1-4,12-13,24H,5-9H2
InChIKeyDHQPZAVXOXCCCW-UHFFFAOYSA-N
XLogP4.43
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.71
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone?
The IUPAC name of [5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone (CID 3133888) is [5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone is O=C(c1nn2c(c1Cl)NC(c1ccc(Br)cc1)CC2C(F)(F)F)N1CCOCC1.
What is the InChIKey of [5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone?
The InChIKey is DHQPZAVXOXCCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrClF3N4O2/c19-11-3-1-10(2-4-11)12-9-13(18(21,22)23)27-16(24-12)14(20)15(25-27)17(28)26-5-7-29-8-6-26/h1-4,12-13,24H,5-9H2.
What are the key properties of [5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone?
[5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone has a molecular weight of 493.71 g/mol, XLogP of 4.43, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 3133888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).