N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C27H25F3N6OS — CID 999279

IUPACN-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4c(C)nn(Cc5ccccc5C)c4C)cc3n2)s1
InChIInChI=1S/C27H25F3N6OS/c1-5-19-10-11-22(38-19)20-12-23(27(28,29)30)36-24(31-20)13-21(34-36)26(37)32-25-16(3)33-35(17(25)4)14-18-9-7-6-8-15(18)2/h6-13H,5,14H2,1-4H3,(H,32,37)
InChIKeyZYMKZKRVUGDLKC-UHFFFAOYSA-N
MW538.60 g/mol
LogP6.46
Rot. Bonds6

About N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 999279) has the molecular formula C27H25F3N6OS and a molecular weight of 538.60 g/mol. Its IUPAC name is N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID999279
Molecular FormulaC27H25F3N6OS
Molecular Weight538.60 g/mol
Exact Mass538.18
IUPAC NameN-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4c(C)nn(Cc5ccccc5C)c4C)cc3n2)s1
InChIInChI=1S/C27H25F3N6OS/c1-5-19-10-11-22(38-19)20-12-23(27(28,29)30)36-24(31-20)13-21(34-36)26(37)32-25-16(3)33-35(17(25)4)14-18-9-7-6-8-15(18)2/h6-13H,5,14H2,1-4H3,(H,32,37)
InChIKeyZYMKZKRVUGDLKC-UHFFFAOYSA-N
XLogP6.46
TPSA77.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.60
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 999279) is N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4c(C)nn(Cc5ccccc5C)c4C)cc3n2)s1.
What is the InChIKey of N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is ZYMKZKRVUGDLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6OS/c1-5-19-10-11-22(38-19)20-12-23(27(28,29)30)36-24(31-20)13-21(34-36)26(37)32-25-16(3)33-35(17(25)4)14-18-9-7-6-8-15(18)2/h6-13H,5,14H2,1-4H3,(H,32,37).
What are the key properties of N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 538.60 g/mol, XLogP of 6.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 999279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).