2-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]piperidine-1-carbaldehyde

C20H19F3N4O2 — CID 87871400

IUPAC2-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]piperidine-1-carbaldehyde
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3ncc(C4CCCCN4C=O)c3n2)cc1
InChIInChI=1S/C20H19F3N4O2/c1-29-14-7-5-13(6-8-14)16-10-18(20(21,22)23)27-19(25-16)15(11-24-27)17-4-2-3-9-26(17)12-28/h5-8,10-12,17H,2-4,9H2,1H3
InChIKeyOOAFZWDCSSXPAI-UHFFFAOYSA-N
MW404.39 g/mol
LogP4.11
Rot. Bonds4

About 2-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]piperidine-1-carbaldehyde

2-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]piperidine-1-carbaldehyde (PubChem CID 87871400) has the molecular formula C20H19F3N4O2 and a molecular weight of 404.39 g/mol. Its IUPAC name is 2-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]piperidine-1-carbaldehyde.

Molecular Properties

Compound Name2-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]piperidine-1-carbaldehyde
PubChem CID87871400
Molecular FormulaC20H19F3N4O2
Molecular Weight404.39 g/mol
Exact Mass404.15
IUPAC Name2-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]piperidine-1-carbaldehyde
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3ncc(C4CCCCN4C=O)c3n2)cc1
InChIInChI=1S/C20H19F3N4O2/c1-29-14-7-5-13(6-8-14)16-10-18(20(21,22)23)27-19(25-16)15(11-24-27)17-4-2-3-9-26(17)12-28/h5-8,10-12,17H,2-4,9H2,1H3
InChIKeyOOAFZWDCSSXPAI-UHFFFAOYSA-N
XLogP4.11
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

CID 24821094
CID 24821094
CID 24895172
CID 24895172
CID 91884614
CID 91884614
CID 24821023
CID 24821023
CID 11595759
CID 11595759
CID 23582365
CID 23582365
CID 5329457
CID 5329457
CID 5329458
CID 5329458
CID 6539411
CID 6539411
CID 6539412
CID 6539412
CID 23648676
CID 23648676
CID 73441661
CID 73441661

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]piperidine-1-carbaldehyde?
The IUPAC name of 2-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]piperidine-1-carbaldehyde (CID 87871400) is 2-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]piperidine-1-carbaldehyde.
What is the SMILES notation for 2-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]piperidine-1-carbaldehyde?
The canonical SMILES for 2-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]piperidine-1-carbaldehyde is COc1ccc(-c2cc(C(F)(F)F)n3ncc(C4CCCCN4C=O)c3n2)cc1.
What is the InChIKey of 2-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]piperidine-1-carbaldehyde?
The InChIKey is OOAFZWDCSSXPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O2/c1-29-14-7-5-13(6-8-14)16-10-18(20(21,22)23)27-19(25-16)15(11-24-27)17-4-2-3-9-26(17)12-28/h5-8,10-12,17H,2-4,9H2,1H3.
What are the key properties of 2-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]piperidine-1-carbaldehyde?
2-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]piperidine-1-carbaldehyde has a molecular weight of 404.39 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]piperidine-1-carbaldehyde is sourced from PubChem (CID 87871400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).