3-bromo-5-thiophen-2-yl-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C19H13BrF6N4O2S — CID 2884768

IUPAC3-bromo-5-thiophen-2-yl-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1nn2c(c1Br)NC(c1cccs1)CC2C(F)(F)F
InChIInChI=1S/C19H13BrF6N4O2S/c20-14-15(17(31)27-9-3-5-10(6-4-9)32-19(24,25)26)29-30-13(18(21,22)23)8-11(28-16(14)30)12-2-1-7-33-12/h1-7,11,13,28H,8H2,(H,27,31)
InChIKeySEYCVQYPFZUNCN-UHFFFAOYSA-N
MW555.30 g/mol
LogP6.52
Rot. Bonds4

About 3-bromo-5-thiophen-2-yl-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

3-bromo-5-thiophen-2-yl-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 2884768) has the molecular formula C19H13BrF6N4O2S and a molecular weight of 555.30 g/mol. Its IUPAC name is 3-bromo-5-thiophen-2-yl-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name3-bromo-5-thiophen-2-yl-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID2884768
Molecular FormulaC19H13BrF6N4O2S
Molecular Weight555.30 g/mol
Exact Mass553.98
IUPAC Name3-bromo-5-thiophen-2-yl-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1nn2c(c1Br)NC(c1cccs1)CC2C(F)(F)F
InChIInChI=1S/C19H13BrF6N4O2S/c20-14-15(17(31)27-9-3-5-10(6-4-9)32-19(24,25)26)29-30-13(18(21,22)23)8-11(28-16(14)30)12-2-1-7-33-12/h1-7,11,13,28H,8H2,(H,27,31)
InChIKeySEYCVQYPFZUNCN-UHFFFAOYSA-N
XLogP6.52
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.30
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-bromo-N-(4-bromophenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3789212
3-bromo-N-tert-butyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2884323
3-bromo-N-[3-(4-fluorophenoxy)-5-nitrophenyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3915576
(5S,7S)-3-bromo-N-[(4-methoxyphenyl)methyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1012992
(5S,7S)-3-bromo-N-cyclohexyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1126747
(5S,7S)-3-bromo-N-naphthalen-1-yl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1126752
(5R,7S)-3-bromo-N-(2-phenylethyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1126786
(5S,7R)-3-bromo-N-(4-ethylphenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1012792
(5S,7S)-N-(4-bromophenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1127369
(5S,7S)-3-chloro-N-(3-chloro-4-fluorophenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1012958
(5S,7S)-3-chloro-N-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1126887
3-chloro-N-(3-hydroxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3133756

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-thiophen-2-yl-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 3-bromo-5-thiophen-2-yl-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 2884768) is 3-bromo-5-thiophen-2-yl-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 3-bromo-5-thiophen-2-yl-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 3-bromo-5-thiophen-2-yl-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(Nc1ccc(OC(F)(F)F)cc1)c1nn2c(c1Br)NC(c1cccs1)CC2C(F)(F)F.
What is the InChIKey of 3-bromo-5-thiophen-2-yl-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is SEYCVQYPFZUNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrF6N4O2S/c20-14-15(17(31)27-9-3-5-10(6-4-9)32-19(24,25)26)29-30-13(18(21,22)23)8-11(28-16(14)30)12-2-1-7-33-12/h1-7,11,13,28H,8H2,(H,27,31).
What are the key properties of 3-bromo-5-thiophen-2-yl-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
3-bromo-5-thiophen-2-yl-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 555.30 g/mol, XLogP of 6.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-thiophen-2-yl-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 2884768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).