5-(4-bromophenyl)-N-cyclohexyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C20H22BrF3N4O — CID 2884436

IUPAC5-(4-bromophenyl)-N-cyclohexyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(NC1CCCCC1)c1cnn2c1NC(c1ccc(Br)cc1)CC2C(F)(F)F
InChIInChI=1S/C20H22BrF3N4O/c21-13-8-6-12(7-9-13)16-10-17(20(22,23)24)28-18(27-16)15(11-25-28)19(29)26-14-4-2-1-3-5-14/h6-9,11,14,16-17,27H,1-5,10H2,(H,26,29)
InChIKeyCUXJAPINNVFJAB-UHFFFAOYSA-N
MW471.32 g/mol
LogP5.37
Rot. Bonds3

About 5-(4-bromophenyl)-N-cyclohexyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

5-(4-bromophenyl)-N-cyclohexyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 2884436) has the molecular formula C20H22BrF3N4O and a molecular weight of 471.32 g/mol. Its IUPAC name is 5-(4-bromophenyl)-N-cyclohexyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-(4-bromophenyl)-N-cyclohexyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID2884436
Molecular FormulaC20H22BrF3N4O
Molecular Weight471.32 g/mol
Exact Mass470.09
IUPAC Name5-(4-bromophenyl)-N-cyclohexyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(NC1CCCCC1)c1cnn2c1NC(c1ccc(Br)cc1)CC2C(F)(F)F
InChIInChI=1S/C20H22BrF3N4O/c21-13-8-6-12(7-9-13)16-10-17(20(22,23)24)28-18(27-16)15(11-25-28)19(29)26-14-4-2-1-3-5-14/h6-9,11,14,16-17,27H,1-5,10H2,(H,26,29)
InChIKeyCUXJAPINNVFJAB-UHFFFAOYSA-N
XLogP5.37
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.32
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-N-cyclohexyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-(4-bromophenyl)-N-cyclohexyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 2884436) is 5-(4-bromophenyl)-N-cyclohexyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-(4-bromophenyl)-N-cyclohexyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-(4-bromophenyl)-N-cyclohexyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(NC1CCCCC1)c1cnn2c1NC(c1ccc(Br)cc1)CC2C(F)(F)F.
What is the InChIKey of 5-(4-bromophenyl)-N-cyclohexyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is CUXJAPINNVFJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrF3N4O/c21-13-8-6-12(7-9-13)16-10-17(20(22,23)24)28-18(27-16)15(11-25-28)19(29)26-14-4-2-1-3-5-14/h6-9,11,14,16-17,27H,1-5,10H2,(H,26,29).
What are the key properties of 5-(4-bromophenyl)-N-cyclohexyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-(4-bromophenyl)-N-cyclohexyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 471.32 g/mol, XLogP of 5.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-N-cyclohexyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 2884436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).