N-(2,3-dichlorophenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C22H15Cl2F3N4O3 — CID 4578483

IUPACN-(2,3-dichlorophenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cccc(Cl)c4Cl)cc3n2)cc1OC
InChIInChI=1S/C22H15Cl2F3N4O3/c1-33-16-7-6-11(8-17(16)34-2)14-9-18(22(25,26)27)31-19(28-14)10-15(30-31)21(32)29-13-5-3-4-12(23)20(13)24/h3-10H,1-2H3,(H,29,32)
InChIKeyNSKJEEGTWCZRHT-UHFFFAOYSA-N
MW511.29 g/mol
LogP5.99
Rot. Bonds5

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

N-(2,3-dichlorophenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 4578483) has the molecular formula C22H15Cl2F3N4O3 and a molecular weight of 511.29 g/mol. Its IUPAC name is N-(2,3-dichlorophenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-(2,3-dichlorophenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID4578483
Molecular FormulaC22H15Cl2F3N4O3
Molecular Weight511.29 g/mol
Exact Mass510.05
IUPAC NameN-(2,3-dichlorophenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cccc(Cl)c4Cl)cc3n2)cc1OC
InChIInChI=1S/C22H15Cl2F3N4O3/c1-33-16-7-6-11(8-17(16)34-2)14-9-18(22(25,26)27)31-19(28-14)10-15(30-31)21(32)29-13-5-3-4-12(23)20(13)24/h3-10H,1-2H3,(H,29,32)
InChIKeyNSKJEEGTWCZRHT-UHFFFAOYSA-N
XLogP5.99
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.29
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dichlorophenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-(2,3-dichlorophenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 4578483) is N-(2,3-dichlorophenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-(2,3-dichlorophenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-(2,3-dichlorophenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cccc(Cl)c4Cl)cc3n2)cc1OC.
What is the InChIKey of N-(2,3-dichlorophenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is NSKJEEGTWCZRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2F3N4O3/c1-33-16-7-6-11(8-17(16)34-2)14-9-18(22(25,26)27)31-19(28-14)10-15(30-31)21(32)29-13-5-3-4-12(23)20(13)24/h3-10H,1-2H3,(H,29,32).
What are the key properties of N-(2,3-dichlorophenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-(2,3-dichlorophenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 511.29 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dichlorophenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 4578483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).