3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C26H20ClF3N6O3 — CID 1113812

IUPAC3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)c(Cl)c3n2)cc1
InChIInChI=1S/C26H20ClF3N6O3/c1-14-21(25(38)36(34(14)2)16-7-5-4-6-8-16)32-24(37)22-20(27)23-31-18(15-9-11-17(39-3)12-10-15)13-19(26(28,29)30)35(23)33-22/h4-13H,1-3H3,(H,32,37)
InChIKeyURFHXSFNFUVJSO-UHFFFAOYSA-N
MW556.93 g/mol
LogP5.13
Rot. Bonds5

About 3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1113812) has the molecular formula C26H20ClF3N6O3 and a molecular weight of 556.93 g/mol. Its IUPAC name is 3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID1113812
Molecular FormulaC26H20ClF3N6O3
Molecular Weight556.93 g/mol
Exact Mass556.12
IUPAC Name3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)c(Cl)c3n2)cc1
InChIInChI=1S/C26H20ClF3N6O3/c1-14-21(25(38)36(34(14)2)16-7-5-4-6-8-16)32-24(37)22-20(27)23-31-18(15-9-11-17(39-3)12-10-15)13-19(26(28,29)30)35(23)33-22/h4-13H,1-3H3,(H,32,37)
InChIKeyURFHXSFNFUVJSO-UHFFFAOYSA-N
XLogP5.13
TPSA95.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.93
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1113812) is 3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)c(Cl)c3n2)cc1.
What is the InChIKey of 3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is URFHXSFNFUVJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF3N6O3/c1-14-21(25(38)36(34(14)2)16-7-5-4-6-8-16)32-24(37)22-20(27)23-31-18(15-9-11-17(39-3)12-10-15)13-19(26(28,29)30)35(23)33-22/h4-13H,1-3H3,(H,32,37).
What are the key properties of 3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 556.93 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1113812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).