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

C22H13ClF6N4O2 — CID 3124877

IUPAC3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cccc(C(F)(F)F)c4)c(Cl)c3n2)cc1
InChIInChI=1S/C22H13ClF6N4O2/c1-35-14-7-5-11(6-8-14)15-10-16(22(27,28)29)33-19(31-15)17(23)18(32-33)20(34)30-13-4-2-3-12(9-13)21(24,25)26/h2-10H,1H3,(H,30,34)
InChIKeyILQAKKLHESNBOM-UHFFFAOYSA-N
MW514.81 g/mol
LogP6.35
Rot. Bonds4

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

3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 3124877) has the molecular formula C22H13ClF6N4O2 and a molecular weight of 514.81 g/mol. Its IUPAC name is 3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID3124877
Molecular FormulaC22H13ClF6N4O2
Molecular Weight514.81 g/mol
Exact Mass514.06
IUPAC Name3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cccc(C(F)(F)F)c4)c(Cl)c3n2)cc1
InChIInChI=1S/C22H13ClF6N4O2/c1-35-14-7-5-11(6-8-14)15-10-16(22(27,28)29)33-19(31-15)17(23)18(32-33)20(34)30-13-4-2-3-12(9-13)21(24,25)26/h2-10H,1H3,(H,30,34)
InChIKeyILQAKKLHESNBOM-UHFFFAOYSA-N
XLogP6.35
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.81
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 3124877) is 3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide is COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cccc(C(F)(F)F)c4)c(Cl)c3n2)cc1.
What is the InChIKey of 3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is ILQAKKLHESNBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClF6N4O2/c1-35-14-7-5-11(6-8-14)15-10-16(22(27,28)29)33-19(31-15)17(23)18(32-33)20(34)30-13-4-2-3-12(9-13)21(24,25)26/h2-10H,1H3,(H,30,34).
What are the key properties of 3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?
3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 514.81 g/mol, XLogP of 6.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 3124877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).