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

C21H20F3N5O2 — CID 2964174

IUPAC5-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1cccc(C2CC(C(F)(F)F)n3ncc(C(=O)NCc4cccnc4)c3N2)c1
InChIInChI=1S/C21H20F3N5O2/c1-31-15-6-2-5-14(8-15)17-9-18(21(22,23)24)29-19(28-17)16(12-27-29)20(30)26-11-13-4-3-7-25-10-13/h2-8,10,12,17-18,28H,9,11H2,1H3,(H,26,30)
InChIKeyZXUNBFXBUDOGMM-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-3-carboxamide

5-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 2964174) 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-3-carboxamide.

Molecular Properties

Compound Name5-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID2964174
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-3-carboxamide
SMILESCOc1cccc(C2CC(C(F)(F)F)n3ncc(C(=O)NCc4cccnc4)c3N2)c1
InChIInChI=1S/C21H20F3N5O2/c1-31-15-6-2-5-14(8-15)17-9-18(21(22,23)24)29-19(28-17)16(12-27-29)20(30)26-11-13-4-3-7-25-10-13/h2-8,10,12,17-18,28H,9,11H2,1H3,(H,26,30)
InChIKeyZXUNBFXBUDOGMM-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-3-carboxamide?
The IUPAC name of 5-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 2964174) is 5-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-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-3-carboxamide?
The canonical SMILES for 5-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is COc1cccc(C2CC(C(F)(F)F)n3ncc(C(=O)NCc4cccnc4)c3N2)c1.
What is the InChIKey of 5-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is ZXUNBFXBUDOGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O2/c1-31-15-6-2-5-14(8-15)17-9-18(21(22,23)24)29-19(28-17)16(12-27-29)20(30)26-11-13-4-3-7-25-10-13/h2-8,10,12,17-18,28H,9,11H2,1H3,(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-3-carboxamide?
5-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-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-3-carboxamide is sourced from PubChem (CID 2964174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).