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

C25H21F3N6OS — CID 1000253

IUPAC5-(5-ethylthiophen-2-yl)-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cnn(Cc5ccc(C)cc5)c4)cc3n2)s1
InChIInChI=1S/C25H21F3N6OS/c1-3-18-8-9-21(36-18)19-10-22(25(26,27)28)34-23(31-19)11-20(32-34)24(35)30-17-12-29-33(14-17)13-16-6-4-15(2)5-7-16/h4-12,14H,3,13H2,1-2H3,(H,30,35)
InChIKeyWYMIHXGXGZPTOO-UHFFFAOYSA-N
MW510.55 g/mol
LogP5.84
Rot. Bonds6

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

5-(5-ethylthiophen-2-yl)-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1000253) has the molecular formula C25H21F3N6OS and a molecular weight of 510.55 g/mol. Its IUPAC name is 5-(5-ethylthiophen-2-yl)-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-(5-ethylthiophen-2-yl)-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID1000253
Molecular FormulaC25H21F3N6OS
Molecular Weight510.55 g/mol
Exact Mass510.14
IUPAC Name5-(5-ethylthiophen-2-yl)-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cnn(Cc5ccc(C)cc5)c4)cc3n2)s1
InChIInChI=1S/C25H21F3N6OS/c1-3-18-8-9-21(36-18)19-10-22(25(26,27)28)34-23(31-19)11-20(32-34)24(35)30-17-12-29-33(14-17)13-16-6-4-15(2)5-7-16/h4-12,14H,3,13H2,1-2H3,(H,30,35)
InChIKeyWYMIHXGXGZPTOO-UHFFFAOYSA-N
XLogP5.84
TPSA77.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.55
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(5-ethylthiophen-2-yl)-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 5-(5-ethylthiophen-2-yl)-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1000253) is 5-(5-ethylthiophen-2-yl)-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 5-(5-ethylthiophen-2-yl)-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 5-(5-ethylthiophen-2-yl)-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cnn(Cc5ccc(C)cc5)c4)cc3n2)s1.
What is the InChIKey of 5-(5-ethylthiophen-2-yl)-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is WYMIHXGXGZPTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N6OS/c1-3-18-8-9-21(36-18)19-10-22(25(26,27)28)34-23(31-19)11-20(32-34)24(35)30-17-12-29-33(14-17)13-16-6-4-15(2)5-7-16/h4-12,14H,3,13H2,1-2H3,(H,30,35).
What are the key properties of 5-(5-ethylthiophen-2-yl)-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
5-(5-ethylthiophen-2-yl)-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 510.55 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-ethylthiophen-2-yl)-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1000253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).