1-[(6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]pyrazole-4-carbaldehyde

C19H20N6O2 — CID 145074287

IUPAC1-[(6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]pyrazole-4-carbaldehyde
SMILESC[C@@H]1CCC(n2cc(C=O)cn2)CN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C19H20N6O2/c1-14-6-7-16(24-11-15(13-26)10-22-24)12-23(14)19(27)17-4-2-3-5-18(17)25-20-8-9-21-25/h2-5,8-11,13-14,16H,6-7,12H2,1H3/t14-,16?/m1/s1
InChIKeyIAWXOZXVEWBBIJ-IURRXHLWSA-N
MW364.41 g/mol
LogP2.14
Rot. Bonds4

About 1-[(6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]pyrazole-4-carbaldehyde

1-[(6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]pyrazole-4-carbaldehyde (PubChem CID 145074287) has the molecular formula C19H20N6O2 and a molecular weight of 364.41 g/mol. Its IUPAC name is 1-[(6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[(6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]pyrazole-4-carbaldehyde
PubChem CID145074287
Molecular FormulaC19H20N6O2
Molecular Weight364.41 g/mol
Exact Mass364.16
IUPAC Name1-[(6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]pyrazole-4-carbaldehyde
SMILESC[C@@H]1CCC(n2cc(C=O)cn2)CN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C19H20N6O2/c1-14-6-7-16(24-11-15(13-26)10-22-24)12-23(14)19(27)17-4-2-3-5-18(17)25-20-8-9-21-25/h2-5,8-11,13-14,16H,6-7,12H2,1H3/t14-,16?/m1/s1
InChIKeyIAWXOZXVEWBBIJ-IURRXHLWSA-N
XLogP2.14
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R,5R)-2-methyl-5-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyrazol-1-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 121314116
[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)tetrazol-2-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 121314107
ethyl 5-methyl-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]triazole-4-carboxylate
CID 121314194
[2-(chloromethyl)-5-methylthiomorpholin-4-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 123952279
[(2R,5R)-5-[(5-bromo-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 71036863
[(2R,5R)-5-[5-(1-hydroxycyclobutyl)-1,2-oxazol-3-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 121315932
[5-[(4-cyclopropyloxy-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 123930986
N-(2-hydroxy-1,2-diphenylethyl)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidine-3-carboxamide
CID 123862047
[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 25124830
[(2R,5R)-2-methyl-5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 121314646
[(2R,5R)-5-[[3-[(1S)-1-hydroxypropyl]-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 87055212
[(2R,5R)-5-[[3-[(1R)-1-hydroxypropyl]-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 87055211

Frequently Asked Questions

What is the IUPAC name of 1-[(6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]pyrazole-4-carbaldehyde?
The IUPAC name of 1-[(6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]pyrazole-4-carbaldehyde (CID 145074287) is 1-[(6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-[(6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]pyrazole-4-carbaldehyde?
The canonical SMILES for 1-[(6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]pyrazole-4-carbaldehyde is C[C@@H]1CCC(n2cc(C=O)cn2)CN1C(=O)c1ccccc1-n1nccn1.
What is the InChIKey of 1-[(6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]pyrazole-4-carbaldehyde?
The InChIKey is IAWXOZXVEWBBIJ-IURRXHLWSA-N. The full InChI is InChI=1S/C19H20N6O2/c1-14-6-7-16(24-11-15(13-26)10-22-24)12-23(14)19(27)17-4-2-3-5-18(17)25-20-8-9-21-25/h2-5,8-11,13-14,16H,6-7,12H2,1H3/t14-,16?/m1/s1.
What are the key properties of 1-[(6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]pyrazole-4-carbaldehyde?
1-[(6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]pyrazole-4-carbaldehyde has a molecular weight of 364.41 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]pyrazole-4-carbaldehyde is sourced from PubChem (CID 145074287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).