ethane;2-hydroxy-6-[[1-(2-propan-2-ylpyrazol-3-yl)piperidin-2-yl]methoxy]benzaldehyde

C21H31N3O3 — CID 145045372

IUPACethane;2-hydroxy-6-[[1-(2-propan-2-ylpyrazol-3-yl)piperidin-2-yl]methoxy]benzaldehyde
SMILESCC.CC(C)n1nccc1N1CCCCC1COc1cccc(O)c1C=O
InChIInChI=1S/C19H25N3O3.C2H6/c1-14(2)22-19(9-10-20-22)21-11-4-3-6-15(21)13-25-18-8-5-7-17(24)16(18)12-23;1-2/h5,7-10,12,14-15,24H,3-4,6,11,13H2,1-2H3;1-2H3
InChIKeyCNIXYJZJFPPBBL-UHFFFAOYSA-N
MW373.50 g/mol
LogP4.45
Rot. Bonds6

About ethane;2-hydroxy-6-[[1-(2-propan-2-ylpyrazol-3-yl)piperidin-2-yl]methoxy]benzaldehyde

ethane;2-hydroxy-6-[[1-(2-propan-2-ylpyrazol-3-yl)piperidin-2-yl]methoxy]benzaldehyde (PubChem CID 145045372) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is ethane;2-hydroxy-6-[[1-(2-propan-2-ylpyrazol-3-yl)piperidin-2-yl]methoxy]benzaldehyde.

Molecular Properties

Compound Nameethane;2-hydroxy-6-[[1-(2-propan-2-ylpyrazol-3-yl)piperidin-2-yl]methoxy]benzaldehyde
PubChem CID145045372
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Nameethane;2-hydroxy-6-[[1-(2-propan-2-ylpyrazol-3-yl)piperidin-2-yl]methoxy]benzaldehyde
SMILESCC.CC(C)n1nccc1N1CCCCC1COc1cccc(O)c1C=O
InChIInChI=1S/C19H25N3O3.C2H6/c1-14(2)22-19(9-10-20-22)21-11-4-3-6-15(21)13-25-18-8-5-7-17(24)16(18)12-23;1-2/h5,7-10,12,14-15,24H,3-4,6,11,13H2,1-2H3;1-2H3
InChIKeyCNIXYJZJFPPBBL-UHFFFAOYSA-N
XLogP4.45
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-6-[[4-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]methoxy]benzaldehyde
CID 86295210
2-hydroxy-6-[[(2S)-1-[(2-methyl-3-pyridinyl)methyl]piperidin-2-yl]methoxy]benzaldehyde
CID 175099546
2-hydroxy-6-[[1-(2-methylpyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde
CID 118953502
2-hydroxy-6-[[(2S)-1-(6-methylpyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde
CID 86295709
(2-formyl-3-hydroxyphenyl) 2-(2-propan-2-ylpyrazol-3-yl)pyrrolidine-1-carboxylate
CID 90448285
ethane;2-hydroxy-6-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde
CID 145401287
2-[[(2R)-1-(2-formylbenzoyl)piperidin-2-yl]methoxy]-6-hydroxybenzaldehyde
CID 146525211
2-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methoxy]-6-hydroxybenzaldehyde
CID 86295502
2-hydroxy-6-[[2-methyl-5-(2-propan-2-ylpyrazol-3-yl)-1,2,3,6-tetrahydropyridin-4-yl]methoxy]benzaldehyde
CID 90456903
2-[[2-acetyl-5-(2-propan-2-ylpyrazol-3-yl)-1,2,3,6-tetrahydropyridin-4-yl]methoxy]-6-hydroxybenzaldehyde
CID 90456754
propan-2-yl 2-[(2-formyl-3-hydroxyphenoxy)methyl]-4-methylpiperazine-1-carboxylate
CID 86295290
3-(chloromethyl)-2-(2-propan-2-ylpyrazol-3-yl)pyridine;2,6-dihydroxybenzaldehyde;2-hydroxy-6-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde;hydrochloride
CID 162079929

Frequently Asked Questions

What is the IUPAC name of ethane;2-hydroxy-6-[[1-(2-propan-2-ylpyrazol-3-yl)piperidin-2-yl]methoxy]benzaldehyde?
The IUPAC name of ethane;2-hydroxy-6-[[1-(2-propan-2-ylpyrazol-3-yl)piperidin-2-yl]methoxy]benzaldehyde (CID 145045372) is ethane;2-hydroxy-6-[[1-(2-propan-2-ylpyrazol-3-yl)piperidin-2-yl]methoxy]benzaldehyde.
What is the SMILES notation for ethane;2-hydroxy-6-[[1-(2-propan-2-ylpyrazol-3-yl)piperidin-2-yl]methoxy]benzaldehyde?
The canonical SMILES for ethane;2-hydroxy-6-[[1-(2-propan-2-ylpyrazol-3-yl)piperidin-2-yl]methoxy]benzaldehyde is CC.CC(C)n1nccc1N1CCCCC1COc1cccc(O)c1C=O.
What is the InChIKey of ethane;2-hydroxy-6-[[1-(2-propan-2-ylpyrazol-3-yl)piperidin-2-yl]methoxy]benzaldehyde?
The InChIKey is CNIXYJZJFPPBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3.C2H6/c1-14(2)22-19(9-10-20-22)21-11-4-3-6-15(21)13-25-18-8-5-7-17(24)16(18)12-23;1-2/h5,7-10,12,14-15,24H,3-4,6,11,13H2,1-2H3;1-2H3.
What are the key properties of ethane;2-hydroxy-6-[[1-(2-propan-2-ylpyrazol-3-yl)piperidin-2-yl]methoxy]benzaldehyde?
ethane;2-hydroxy-6-[[1-(2-propan-2-ylpyrazol-3-yl)piperidin-2-yl]methoxy]benzaldehyde has a molecular weight of 373.50 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-hydroxy-6-[[1-(2-propan-2-ylpyrazol-3-yl)piperidin-2-yl]methoxy]benzaldehyde is sourced from PubChem (CID 145045372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).