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

C23H16F6N4O3 — CID 1045750

IUPAC5-(4-methoxyphenyl)-N-methyl-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N(C)c4ccc(OC(F)(F)F)cc4)cc3n2)cc1
InChIInChI=1S/C23H16F6N4O3/c1-32(14-5-9-16(10-6-14)36-23(27,28)29)21(34)18-12-20-30-17(13-3-7-15(35-2)8-4-13)11-19(22(24,25)26)33(20)31-18/h3-12H,1-2H3
InChIKeyMXOPGBNADYKFQC-UHFFFAOYSA-N
MW510.39 g/mol
LogP5.60
Rot. Bonds5

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

5-(4-methoxyphenyl)-N-methyl-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1045750) has the molecular formula C23H16F6N4O3 and a molecular weight of 510.39 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-N-methyl-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-N-methyl-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID1045750
Molecular FormulaC23H16F6N4O3
Molecular Weight510.39 g/mol
Exact Mass510.11
IUPAC Name5-(4-methoxyphenyl)-N-methyl-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N(C)c4ccc(OC(F)(F)F)cc4)cc3n2)cc1
InChIInChI=1S/C23H16F6N4O3/c1-32(14-5-9-16(10-6-14)36-23(27,28)29)21(34)18-12-20-30-17(13-3-7-15(35-2)8-4-13)11-19(22(24,25)26)33(20)31-18/h3-12H,1-2H3
InChIKeyMXOPGBNADYKFQC-UHFFFAOYSA-N
XLogP5.60
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.39
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-N-methyl-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 5-(4-methoxyphenyl)-N-methyl-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1045750) is 5-(4-methoxyphenyl)-N-methyl-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 5-(4-methoxyphenyl)-N-methyl-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 5-(4-methoxyphenyl)-N-methyl-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N(C)c4ccc(OC(F)(F)F)cc4)cc3n2)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-N-methyl-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is MXOPGBNADYKFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F6N4O3/c1-32(14-5-9-16(10-6-14)36-23(27,28)29)21(34)18-12-20-30-17(13-3-7-15(35-2)8-4-13)11-19(22(24,25)26)33(20)31-18/h3-12H,1-2H3.
What are the key properties of 5-(4-methoxyphenyl)-N-methyl-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
5-(4-methoxyphenyl)-N-methyl-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 510.39 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-N-methyl-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1045750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).