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

C20H18BrF3N4OS — CID 4637427

IUPAC3-bromo-N-(3,4-dimethylphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1ccc(NC(=O)c2nn3c(c2Br)NC(c2cccs2)CC3C(F)(F)F)cc1C
InChIInChI=1S/C20H18BrF3N4OS/c1-10-5-6-12(8-11(10)2)25-19(29)17-16(21)18-26-13(14-4-3-7-30-14)9-15(20(22,23)24)28(18)27-17/h3-8,13,15,26H,9H2,1-2H3,(H,25,29)
InChIKeySAUBZRNLZZIXIK-UHFFFAOYSA-N
MW499.36 g/mol
LogP6.24
Rot. Bonds3

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

3-bromo-N-(3,4-dimethylphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 4637427) has the molecular formula C20H18BrF3N4OS and a molecular weight of 499.36 g/mol. Its IUPAC name is 3-bromo-N-(3,4-dimethylphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-(3,4-dimethylphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID4637427
Molecular FormulaC20H18BrF3N4OS
Molecular Weight499.36 g/mol
Exact Mass498.03
IUPAC Name3-bromo-N-(3,4-dimethylphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1ccc(NC(=O)c2nn3c(c2Br)NC(c2cccs2)CC3C(F)(F)F)cc1C
InChIInChI=1S/C20H18BrF3N4OS/c1-10-5-6-12(8-11(10)2)25-19(29)17-16(21)18-26-13(14-4-3-7-30-14)9-15(20(22,23)24)28(18)27-17/h3-8,13,15,26H,9H2,1-2H3,(H,25,29)
InChIKeySAUBZRNLZZIXIK-UHFFFAOYSA-N
XLogP6.24
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.36
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
(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
(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
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
N,N-dibenzyl-3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2883864
[(5R,7S)-3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 1126776
(5S,7S)-N-(4-bromophenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1127369
3-bromo-5-(5-bromofuran-2-yl)-N-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3526479

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(3,4-dimethylphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 3-bromo-N-(3,4-dimethylphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 4637427) is 3-bromo-N-(3,4-dimethylphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 3-bromo-N-(3,4-dimethylphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 3-bromo-N-(3,4-dimethylphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is Cc1ccc(NC(=O)c2nn3c(c2Br)NC(c2cccs2)CC3C(F)(F)F)cc1C.
What is the InChIKey of 3-bromo-N-(3,4-dimethylphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is SAUBZRNLZZIXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrF3N4OS/c1-10-5-6-12(8-11(10)2)25-19(29)17-16(21)18-26-13(14-4-3-7-30-14)9-15(20(22,23)24)28(18)27-17/h3-8,13,15,26H,9H2,1-2H3,(H,25,29).
What are the key properties of 3-bromo-N-(3,4-dimethylphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
3-bromo-N-(3,4-dimethylphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 499.36 g/mol, XLogP of 6.24, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(3,4-dimethylphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 4637427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).