N-(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C22H18F3N5O2S — CID 1221216

IUPACN-(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCc1c(C)sc(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccccc4)nc23)c1C(N)=O
InChIInChI=1S/C22H18F3N5O2S/c1-3-13-11(2)33-21(17(13)18(26)31)29-20(32)14-10-27-30-16(22(23,24)25)9-15(28-19(14)30)12-7-5-4-6-8-12/h4-10H,3H2,1-2H3,(H2,26,31)(H,29,32)
InChIKeyXBXFZBKXBFZKRB-UHFFFAOYSA-N
MW473.48 g/mol
LogP4.70
Rot. Bonds5

About N-(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 1221216) has the molecular formula C22H18F3N5O2S and a molecular weight of 473.48 g/mol. Its IUPAC name is N-(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID1221216
Molecular FormulaC22H18F3N5O2S
Molecular Weight473.48 g/mol
Exact Mass473.11
IUPAC NameN-(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCc1c(C)sc(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccccc4)nc23)c1C(N)=O
InChIInChI=1S/C22H18F3N5O2S/c1-3-13-11(2)33-21(17(13)18(26)31)29-20(32)14-10-27-30-16(22(23,24)25)9-15(28-19(14)30)12-7-5-4-6-8-12/h4-10H,3H2,1-2H3,(H2,26,31)(H,29,32)
InChIKeyXBXFZBKXBFZKRB-UHFFFAOYSA-N
XLogP4.70
TPSA102.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 1221216) is N-(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CCc1c(C)sc(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccccc4)nc23)c1C(N)=O.
What is the InChIKey of N-(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is XBXFZBKXBFZKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O2S/c1-3-13-11(2)33-21(17(13)18(26)31)29-20(32)14-10-27-30-16(22(23,24)25)9-15(28-19(14)30)12-7-5-4-6-8-12/h4-10H,3H2,1-2H3,(H2,26,31)(H,29,32).
What are the key properties of N-(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 473.48 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 1221216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).