(5R,7R)-N-(5-bromo-2-hydroxyphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C18H14BrF3N4O3 — CID 136792507

IUPAC(5R,7R)-N-(5-bromo-2-hydroxyphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cc(Br)ccc1O)c1cnn2c1N[C@@H](c1ccco1)C[C@@H]2C(F)(F)F
InChIInChI=1S/C18H14BrF3N4O3/c19-9-3-4-13(27)11(6-9)25-17(28)10-8-23-26-15(18(20,21)22)7-12(24-16(10)26)14-2-1-5-29-14/h1-6,8,12,15,24,27H,7H2,(H,25,28)/t12-,15-/m1/s1
InChIKeySJYAHBZSMSHSIC-IUODEOHRSA-N
MW471.23 g/mol
LogP4.86
Rot. Bonds3

About (5R,7R)-N-(5-bromo-2-hydroxyphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

(5R,7R)-N-(5-bromo-2-hydroxyphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 136792507) has the molecular formula C18H14BrF3N4O3 and a molecular weight of 471.23 g/mol. Its IUPAC name is (5R,7R)-N-(5-bromo-2-hydroxyphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name(5R,7R)-N-(5-bromo-2-hydroxyphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID136792507
Molecular FormulaC18H14BrF3N4O3
Molecular Weight471.23 g/mol
Exact Mass470.02
IUPAC Name(5R,7R)-N-(5-bromo-2-hydroxyphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cc(Br)ccc1O)c1cnn2c1N[C@@H](c1ccco1)C[C@@H]2C(F)(F)F
InChIInChI=1S/C18H14BrF3N4O3/c19-9-3-4-13(27)11(6-9)25-17(28)10-8-23-26-15(18(20,21)22)7-12(24-16(10)26)14-2-1-5-29-14/h1-6,8,12,15,24,27H,7H2,(H,25,28)/t12-,15-/m1/s1
InChIKeySJYAHBZSMSHSIC-IUODEOHRSA-N
XLogP4.86
TPSA92.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.23
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

5-(furan-2-yl)-N-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135619777
(5R,7R)-N-(2,5-dimethoxyphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136786022
(5R,7R)-N-tert-butyl-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136843491
(5S,7R)-N-tert-butyl-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136843490
(5R,7R)-5-(furan-2-yl)-N-[6-[(1S)-1-hydroxyethyl]-1,3-benzodioxol-5-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136690247
(5S,7S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136785988
5-(furan-2-yl)-N-(2-methoxyethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 3133851
(5S,7S)-5-(furan-2-yl)-N-(furan-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135608624
5-(furan-2-yl)-N-propyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 3133842
(5R,7R)-N-[1-(1-adamantyl)pyrazol-4-yl]-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135935890
(5S,7S)-N-[1-(1-adamantyl)pyrazol-4-yl]-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135935887
ethyl (5S,7S)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 135827678

Frequently Asked Questions

What is the IUPAC name of (5R,7R)-N-(5-bromo-2-hydroxyphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of (5R,7R)-N-(5-bromo-2-hydroxyphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 136792507) is (5R,7R)-N-(5-bromo-2-hydroxyphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for (5R,7R)-N-(5-bromo-2-hydroxyphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for (5R,7R)-N-(5-bromo-2-hydroxyphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1cc(Br)ccc1O)c1cnn2c1N[C@@H](c1ccco1)C[C@@H]2C(F)(F)F.
What is the InChIKey of (5R,7R)-N-(5-bromo-2-hydroxyphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is SJYAHBZSMSHSIC-IUODEOHRSA-N. The full InChI is InChI=1S/C18H14BrF3N4O3/c19-9-3-4-13(27)11(6-9)25-17(28)10-8-23-26-15(18(20,21)22)7-12(24-16(10)26)14-2-1-5-29-14/h1-6,8,12,15,24,27H,7H2,(H,25,28)/t12-,15-/m1/s1.
What are the key properties of (5R,7R)-N-(5-bromo-2-hydroxyphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
(5R,7R)-N-(5-bromo-2-hydroxyphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 471.23 g/mol, XLogP of 4.86, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-N-(5-bromo-2-hydroxyphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 136792507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).