N-(2-bromo-4,6-difluorophenyl)-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C22H13BrClF5N4O3 — CID 3124920

IUPACN-(2-bromo-4,6-difluorophenyl)-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4c(F)cc(F)cc4Br)c(Cl)c3n2)cc1OC
InChIInChI=1S/C22H13BrClF5N4O3/c1-35-14-4-3-9(5-15(14)36-2)13-8-16(22(27,28)29)33-20(30-13)17(24)19(32-33)21(34)31-18-11(23)6-10(25)7-12(18)26/h3-8H,1-2H3,(H,31,34)
InChIKeyNKRCSQWQHSAMQP-UHFFFAOYSA-N
MW591.72 g/mol
LogP6.38
Rot. Bonds5

About N-(2-bromo-4,6-difluorophenyl)-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

N-(2-bromo-4,6-difluorophenyl)-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 3124920) has the molecular formula C22H13BrClF5N4O3 and a molecular weight of 591.72 g/mol. Its IUPAC name is N-(2-bromo-4,6-difluorophenyl)-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-4,6-difluorophenyl)-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID3124920
Molecular FormulaC22H13BrClF5N4O3
Molecular Weight591.72 g/mol
Exact Mass589.98
IUPAC NameN-(2-bromo-4,6-difluorophenyl)-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4c(F)cc(F)cc4Br)c(Cl)c3n2)cc1OC
InChIInChI=1S/C22H13BrClF5N4O3/c1-35-14-4-3-9(5-15(14)36-2)13-8-16(22(27,28)29)33-20(30-13)17(24)19(32-33)21(34)31-18-11(23)6-10(25)7-12(18)26/h3-8H,1-2H3,(H,31,34)
InChIKeyNKRCSQWQHSAMQP-UHFFFAOYSA-N
XLogP6.38
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.72
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-N,5-bis(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1113891
N-(1,3-benzodioxol-5-yl)-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1002815
propan-2-yl 3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 1113874
[3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(2R,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 7122889
[3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone
CID 1367001
N-(2-bromo-4,6-difluorophenyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3124939
3-chloro-N-(2,3-dichlorophenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3124876
3-chloro-N-(2-hydroxyphenyl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19464255
3-chloro-5-(3-methoxyphenyl)-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19464526
3-chloro-N-[3-(2,3-dihydro-1H-inden-5-yloxy)-5-nitrophenyl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3124922
3-chloro-5-(4-methoxyphenyl)-N-pyridin-3-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1113814
N-(4-bromophenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1046587

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4,6-difluorophenyl)-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-(2-bromo-4,6-difluorophenyl)-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 3124920) is N-(2-bromo-4,6-difluorophenyl)-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-(2-bromo-4,6-difluorophenyl)-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-(2-bromo-4,6-difluorophenyl)-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4c(F)cc(F)cc4Br)c(Cl)c3n2)cc1OC.
What is the InChIKey of N-(2-bromo-4,6-difluorophenyl)-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is NKRCSQWQHSAMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13BrClF5N4O3/c1-35-14-4-3-9(5-15(14)36-2)13-8-16(22(27,28)29)33-20(30-13)17(24)19(32-33)21(34)31-18-11(23)6-10(25)7-12(18)26/h3-8H,1-2H3,(H,31,34).
What are the key properties of N-(2-bromo-4,6-difluorophenyl)-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-(2-bromo-4,6-difluorophenyl)-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 591.72 g/mol, XLogP of 6.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4,6-difluorophenyl)-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 3124920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).