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

C26H23F3N6O3S — CID 19453721

IUPACN-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCCOc1ccc(Cn2cc(NC(=O)c3cc4nc(-c5cccs5)cc(C(F)(F)F)n4n3)cn2)cc1OCC
InChIInChI=1S/C26H23F3N6O3S/c1-3-37-20-8-7-16(10-21(20)38-4-2)14-34-15-17(13-30-34)31-25(36)19-12-24-32-18(22-6-5-9-39-22)11-23(26(27,28)29)35(24)33-19/h5-13,15H,3-4,14H2,1-2H3,(H,31,36)
InChIKeyFZENAIYHVZNJEB-UHFFFAOYSA-N
MW556.57 g/mol
LogP5.77
Rot. Bonds9

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

N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 19453721) has the molecular formula C26H23F3N6O3S and a molecular weight of 556.57 g/mol. Its IUPAC name is N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID19453721
Molecular FormulaC26H23F3N6O3S
Molecular Weight556.57 g/mol
Exact Mass556.15
IUPAC NameN-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCCOc1ccc(Cn2cc(NC(=O)c3cc4nc(-c5cccs5)cc(C(F)(F)F)n4n3)cn2)cc1OCC
InChIInChI=1S/C26H23F3N6O3S/c1-3-37-20-8-7-16(10-21(20)38-4-2)14-34-15-17(13-30-34)31-25(36)19-12-24-32-18(22-6-5-9-39-22)11-23(26(27,28)29)35(24)33-19/h5-13,15H,3-4,14H2,1-2H3,(H,31,36)
InChIKeyFZENAIYHVZNJEB-UHFFFAOYSA-N
XLogP5.77
TPSA95.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.57
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

US10100058, Example 348
CID 134539892
4-methoxy-N-(2-phenyl-5-thiophen-2-ylpyrazolo[4,3-d]pyrimidin-7-yl)benzamide
CID 127036560
4-[6-[4-(2-methoxyethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
CID 70841494
5-[7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide
CID 134470304
3-[[3-Methoxy-4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine
CID 118009827
3-[[3-Methoxy-4-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methoxy]phenyl]methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine
CID 118009830
5-(3,4-dimethoxyphenyl)-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1110968
US9777000, Example 3.16
CID 90383350
4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]thiophene-2-carboxamide
CID 169552491
4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[1-[4-(2,2-difluoroethoxy)phenyl]ethyl]thiophene-2-carboxamide
CID 169552642
US10100058, Example 343
CID 134539500
US10100058, Example 344
CID 134539887

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 19453721) is N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is CCOc1ccc(Cn2cc(NC(=O)c3cc4nc(-c5cccs5)cc(C(F)(F)F)n4n3)cn2)cc1OCC.
What is the InChIKey of N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is FZENAIYHVZNJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N6O3S/c1-3-37-20-8-7-16(10-21(20)38-4-2)14-34-15-17(13-30-34)31-25(36)19-12-24-32-18(22-6-5-9-39-22)11-23(26(27,28)29)35(24)33-19/h5-13,15H,3-4,14H2,1-2H3,(H,31,36).
What are the key properties of N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 556.57 g/mol, XLogP of 5.77, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 19453721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).