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

C22H16ClF3N4O2 — CID 4616036

IUPACN-(3-chloro-2-methylphenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cccc(Cl)c4C)cc3n2)cc1
InChIInChI=1S/C22H16ClF3N4O2/c1-12-15(23)4-3-5-16(12)28-21(31)18-11-20-27-17(13-6-8-14(32-2)9-7-13)10-19(22(24,25)26)30(20)29-18/h3-11H,1-2H3,(H,28,31)
InChIKeyUUVOFWWOOFCNKV-UHFFFAOYSA-N
MW460.84 g/mol
LogP5.64
Rot. Bonds4

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

N-(3-chloro-2-methylphenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 4616036) has the molecular formula C22H16ClF3N4O2 and a molecular weight of 460.84 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID4616036
Molecular FormulaC22H16ClF3N4O2
Molecular Weight460.84 g/mol
Exact Mass460.09
IUPAC NameN-(3-chloro-2-methylphenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cccc(Cl)c4C)cc3n2)cc1
InChIInChI=1S/C22H16ClF3N4O2/c1-12-15(23)4-3-5-16(12)28-21(31)18-11-20-27-17(13-6-8-14(32-2)9-7-13)10-19(22(24,25)26)30(20)29-18/h3-11H,1-2H3,(H,28,31)
InChIKeyUUVOFWWOOFCNKV-UHFFFAOYSA-N
XLogP5.64
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.84
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 4616036) is N-(3-chloro-2-methylphenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cccc(Cl)c4C)cc3n2)cc1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is UUVOFWWOOFCNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N4O2/c1-12-15(23)4-3-5-16(12)28-21(31)18-11-20-27-17(13-6-8-14(32-2)9-7-13)10-19(22(24,25)26)30(20)29-18/h3-11H,1-2H3,(H,28,31).
What are the key properties of N-(3-chloro-2-methylphenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-(3-chloro-2-methylphenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 460.84 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 4616036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).