[5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-pyrrolidin-1-ylmethanone

C19H21F3N4O2 — CID 3143688

IUPAC[5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-pyrrolidin-1-ylmethanone
SMILESCOc1cccc(C2CC(C(F)(F)F)n3ncc(C(=O)N4CCCC4)c3N2)c1
InChIInChI=1S/C19H21F3N4O2/c1-28-13-6-4-5-12(9-13)15-10-16(19(20,21)22)26-17(24-15)14(11-23-26)18(27)25-7-2-3-8-25/h4-6,9,11,15-16,24H,2-3,7-8,10H2,1H3
InChIKeyVCUQYMPHIATLAO-UHFFFAOYSA-N
MW394.40 g/mol
LogP3.79
Rot. Bonds3

About [5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-pyrrolidin-1-ylmethanone

[5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 3143688) has the molecular formula C19H21F3N4O2 and a molecular weight of 394.40 g/mol. Its IUPAC name is [5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID3143688
Molecular FormulaC19H21F3N4O2
Molecular Weight394.40 g/mol
Exact Mass394.16
IUPAC Name[5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-pyrrolidin-1-ylmethanone
SMILESCOc1cccc(C2CC(C(F)(F)F)n3ncc(C(=O)N4CCCC4)c3N2)c1
InChIInChI=1S/C19H21F3N4O2/c1-28-13-6-4-5-12(9-13)15-10-16(19(20,21)22)26-17(24-15)14(11-23-26)18(27)25-7-2-3-8-25/h4-6,9,11,15-16,24H,2-3,7-8,10H2,1H3
InChIKeyVCUQYMPHIATLAO-UHFFFAOYSA-N
XLogP3.79
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-pyrrolidin-1-ylmethanone (CID 3143688) is [5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-pyrrolidin-1-ylmethanone is COc1cccc(C2CC(C(F)(F)F)n3ncc(C(=O)N4CCCC4)c3N2)c1.
What is the InChIKey of [5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is VCUQYMPHIATLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O2/c1-28-13-6-4-5-12(9-13)15-10-16(19(20,21)22)26-17(24-15)14(11-23-26)18(27)25-7-2-3-8-25/h4-6,9,11,15-16,24H,2-3,7-8,10H2,1H3.
What are the key properties of [5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-pyrrolidin-1-ylmethanone?
[5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 394.40 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 3143688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).