(5S,7R)-3-bromo-N-tert-butyl-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C18H20BrF3N4O — CID 1126613

IUPAC(5S,7R)-3-bromo-N-tert-butyl-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCC(C)(C)NC(=O)c1nn2c(c1Br)N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F
InChIInChI=1S/C18H20BrF3N4O/c1-17(2,3)24-16(27)14-13(19)15-23-11(10-7-5-4-6-8-10)9-12(18(20,21)22)26(15)25-14/h4-8,11-12,23H,9H2,1-3H3,(H,24,27)/t11-,12+/m0/s1
InChIKeyAJWKUUPOJWIAIL-NWDGAFQWSA-N
MW445.28 g/mol
LogP4.83
Rot. Bonds2

About (5S,7R)-3-bromo-N-tert-butyl-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

(5S,7R)-3-bromo-N-tert-butyl-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1126613) has the molecular formula C18H20BrF3N4O and a molecular weight of 445.28 g/mol. Its IUPAC name is (5S,7R)-3-bromo-N-tert-butyl-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name(5S,7R)-3-bromo-N-tert-butyl-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID1126613
Molecular FormulaC18H20BrF3N4O
Molecular Weight445.28 g/mol
Exact Mass444.08
IUPAC Name(5S,7R)-3-bromo-N-tert-butyl-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCC(C)(C)NC(=O)c1nn2c(c1Br)N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F
InChIInChI=1S/C18H20BrF3N4O/c1-17(2,3)24-16(27)14-13(19)15-23-11(10-7-5-4-6-8-10)9-12(18(20,21)22)26(15)25-14/h4-8,11-12,23H,9H2,1-3H3,(H,24,27)/t11-,12+/m0/s1
InChIKeyAJWKUUPOJWIAIL-NWDGAFQWSA-N
XLogP4.83
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.28
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-N-tert-butyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2884323
(5S,7R)-3-bromo-N-(4-ethylphenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1012792
3-bromo-N-naphthalen-1-yl-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3133686
(5S,7R)-3-bromo-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136799926
(5R,7S)-3-chloro-5-phenyl-N-[(1R)-1-phenylethyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136833628
(5R,7R)-3-chloro-5-phenyl-N-[(1R)-1-phenylethyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136833630
[3-bromo-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(2-ethylpiperidin-1-yl)methanone
CID 3133681
(5R,7S)-5-(4-bromophenyl)-N-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136718754
[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[(5S,7S)-3-bromo-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 993902
N-tert-butyl-3-chloro-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 5172428
(5R,7R)-3-chloro-5-(4-fluorophenyl)-N-[(1R)-1-phenylethyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136772297
(5R,7S)-3-chloro-N-(4-chlorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1126571

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-3-bromo-N-tert-butyl-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of (5S,7R)-3-bromo-N-tert-butyl-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1126613) is (5S,7R)-3-bromo-N-tert-butyl-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for (5S,7R)-3-bromo-N-tert-butyl-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for (5S,7R)-3-bromo-N-tert-butyl-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is CC(C)(C)NC(=O)c1nn2c(c1Br)N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F.
What is the InChIKey of (5S,7R)-3-bromo-N-tert-butyl-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is AJWKUUPOJWIAIL-NWDGAFQWSA-N. The full InChI is InChI=1S/C18H20BrF3N4O/c1-17(2,3)24-16(27)14-13(19)15-23-11(10-7-5-4-6-8-10)9-12(18(20,21)22)26(15)25-14/h4-8,11-12,23H,9H2,1-3H3,(H,24,27)/t11-,12+/m0/s1.
What are the key properties of (5S,7R)-3-bromo-N-tert-butyl-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
(5S,7R)-3-bromo-N-tert-butyl-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 445.28 g/mol, XLogP of 4.83, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-3-bromo-N-tert-butyl-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1126613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).