5-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C21H20F3N5O2 — CID 2973138

IUPAC5-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1cccc(C2CC(C(F)(F)F)n3nc(C(=O)NCc4cccnc4)cc3N2)c1
InChIInChI=1S/C21H20F3N5O2/c1-31-15-6-2-5-14(8-15)16-9-18(21(22,23)24)29-19(27-16)10-17(28-29)20(30)26-12-13-4-3-7-25-11-13/h2-8,10-11,16,18,27H,9,12H2,1H3,(H,26,30)
InChIKeyZOTOPTLUAUYXAV-UHFFFAOYSA-N
MW431.42 g/mol
LogP3.88
Rot. Bonds5

About 5-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

5-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 2973138) has the molecular formula C21H20F3N5O2 and a molecular weight of 431.42 g/mol. Its IUPAC name is 5-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID2973138
Molecular FormulaC21H20F3N5O2
Molecular Weight431.42 g/mol
Exact Mass431.16
IUPAC Name5-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1cccc(C2CC(C(F)(F)F)n3nc(C(=O)NCc4cccnc4)cc3N2)c1
InChIInChI=1S/C21H20F3N5O2/c1-31-15-6-2-5-14(8-15)16-9-18(21(22,23)24)29-19(27-16)10-17(28-29)20(30)26-12-13-4-3-7-25-11-13/h2-8,10-11,16,18,27H,9,12H2,1H3,(H,26,30)
InChIKeyZOTOPTLUAUYXAV-UHFFFAOYSA-N
XLogP3.88
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 5-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 2973138) is 5-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 5-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 5-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is COc1cccc(C2CC(C(F)(F)F)n3nc(C(=O)NCc4cccnc4)cc3N2)c1.
What is the InChIKey of 5-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is ZOTOPTLUAUYXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O2/c1-31-15-6-2-5-14(8-15)16-9-18(21(22,23)24)29-19(27-16)10-17(28-29)20(30)26-12-13-4-3-7-25-11-13/h2-8,10-11,16,18,27H,9,12H2,1H3,(H,26,30).
What are the key properties of 5-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
5-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 431.42 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 2973138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).