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

C26H19Cl2F3N6O3 — CID 993864

IUPACN-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cnn(Cc5ccc(Cl)cc5Cl)c4)cc3n2)cc1OC
InChIInChI=1S/C26H19Cl2F3N6O3/c1-39-21-6-4-14(7-22(21)40-2)19-9-23(26(29,30)31)37-24(34-19)10-20(35-37)25(38)33-17-11-32-36(13-17)12-15-3-5-16(27)8-18(15)28/h3-11,13H,12H2,1-2H3,(H,33,38)
InChIKeyBWOBJAJPKLYIKX-UHFFFAOYSA-N
MW591.38 g/mol
LogP6.24
Rot. Bonds7

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

N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 993864) has the molecular formula C26H19Cl2F3N6O3 and a molecular weight of 591.38 g/mol. Its IUPAC name is N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID993864
Molecular FormulaC26H19Cl2F3N6O3
Molecular Weight591.38 g/mol
Exact Mass590.08
IUPAC NameN-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cnn(Cc5ccc(Cl)cc5Cl)c4)cc3n2)cc1OC
InChIInChI=1S/C26H19Cl2F3N6O3/c1-39-21-6-4-14(7-22(21)40-2)19-9-23(26(29,30)31)37-24(34-19)10-20(35-37)25(38)33-17-11-32-36(13-17)12-15-3-5-16(27)8-18(15)28/h3-11,13H,12H2,1-2H3,(H,33,38)
InChIKeyBWOBJAJPKLYIKX-UHFFFAOYSA-N
XLogP6.24
TPSA95.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.38
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 993864) is N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cnn(Cc5ccc(Cl)cc5Cl)c4)cc3n2)cc1OC.
What is the InChIKey of N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is BWOBJAJPKLYIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl2F3N6O3/c1-39-21-6-4-14(7-22(21)40-2)19-9-23(26(29,30)31)37-24(34-19)10-20(35-37)25(38)33-17-11-32-36(13-17)12-15-3-5-16(27)8-18(15)28/h3-11,13H,12H2,1-2H3,(H,33,38).
What are the key properties of N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 591.38 g/mol, XLogP of 6.24, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 993864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).