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

C20H18F3N5O2 — CID 3133810

IUPAC5-(4-methoxyphenyl)-N-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)Nc4ccccn4)cc3N2)cc1
InChIInChI=1S/C20H18F3N5O2/c1-30-13-7-5-12(6-8-13)14-10-16(20(21,22)23)28-18(25-14)11-15(27-28)19(29)26-17-4-2-3-9-24-17/h2-9,11,14,16,25H,10H2,1H3,(H,24,26,29)
InChIKeyMKODPUJBRXKNSD-UHFFFAOYSA-N
MW417.39 g/mol
LogP4.20
Rot. Bonds4

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

5-(4-methoxyphenyl)-N-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 3133810) has the molecular formula C20H18F3N5O2 and a molecular weight of 417.39 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-N-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-N-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID3133810
Molecular FormulaC20H18F3N5O2
Molecular Weight417.39 g/mol
Exact Mass417.14
IUPAC Name5-(4-methoxyphenyl)-N-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)Nc4ccccn4)cc3N2)cc1
InChIInChI=1S/C20H18F3N5O2/c1-30-13-7-5-12(6-8-13)14-10-16(20(21,22)23)28-18(25-14)11-15(27-28)19(29)26-17-4-2-3-9-24-17/h2-9,11,14,16,25H,10H2,1H3,(H,24,26,29)
InChIKeyMKODPUJBRXKNSD-UHFFFAOYSA-N
XLogP4.20
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-N-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 5-(4-methoxyphenyl)-N-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 3133810) is 5-(4-methoxyphenyl)-N-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 5-(4-methoxyphenyl)-N-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 5-(4-methoxyphenyl)-N-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is COc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)Nc4ccccn4)cc3N2)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-N-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is MKODPUJBRXKNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O2/c1-30-13-7-5-12(6-8-13)14-10-16(20(21,22)23)28-18(25-14)11-15(27-28)19(29)26-17-4-2-3-9-24-17/h2-9,11,14,16,25H,10H2,1H3,(H,24,26,29).
What are the key properties of 5-(4-methoxyphenyl)-N-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
5-(4-methoxyphenyl)-N-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 417.39 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-N-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 3133810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).