2-hydroxy-4-(1-methylpyrazol-4-yl)butanal

C8H12N2O2 — CID 103006402

IUPAC2-hydroxy-4-(1-methylpyrazol-4-yl)butanal
SMILESCn1cc(CCC(O)C=O)cn1
InChIInChI=1S/C8H12N2O2/c1-10-5-7(4-9-10)2-3-8(12)6-11/h4-6,8,12H,2-3H2,1H3
InChIKeyORNYDPICEZBFMA-UHFFFAOYSA-N
MW168.20 g/mol
LogP-0.09
Rot. Bonds4

About 2-hydroxy-4-(1-methylpyrazol-4-yl)butanal

2-hydroxy-4-(1-methylpyrazol-4-yl)butanal (PubChem CID 103006402) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 2-hydroxy-4-(1-methylpyrazol-4-yl)butanal.

Molecular Properties

Compound Name2-hydroxy-4-(1-methylpyrazol-4-yl)butanal
PubChem CID103006402
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name2-hydroxy-4-(1-methylpyrazol-4-yl)butanal
SMILESCn1cc(CCC(O)C=O)cn1
InChIInChI=1S/C8H12N2O2/c1-10-5-7(4-9-10)2-3-8(12)6-11/h4-6,8,12H,2-3H2,1H3
InChIKeyORNYDPICEZBFMA-UHFFFAOYSA-N
XLogP-0.09
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopropyl-4-(1-methylpyrazol-4-yl)butan-2-ol
CID 103008389
3-methyl-5-(1-methylpyrazol-4-yl)pentan-2-one
CID 103004218
2-formamido-4-(1-methylpyrazol-4-yl)butanoic acid
CID 103002906
N-methyl-4-(1-methylpyrazol-4-yl)butan-2-amine
CID 62125869
4-methyl-1-(1-methylpyrazol-4-yl)pentan-3-one
CID 62126204
1-(2-methylcyclopropyl)-3-(1-methylpyrazol-4-yl)propan-1-ol
CID 103008226
4-ethoxy-1-(1-methylpyrazol-4-yl)pentan-3-ol
CID 103008145
6-chloro-1-(1-methylpyrazol-4-yl)hexan-3-ol
CID 103008236
1-cycloheptyl-4-(1-methylpyrazol-4-yl)butan-2-ol
CID 103027790
2-methyl-3-(1-methylpyrazol-4-yl)propanal
CID 64666214
2-(1-methylpyrazol-4-yl)ethanol
CID 17028076
1-(1-methylpyrazol-4-yl)tetradecan-3-ol
CID 103027779

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-(1-methylpyrazol-4-yl)butanal?
The IUPAC name of 2-hydroxy-4-(1-methylpyrazol-4-yl)butanal (CID 103006402) is 2-hydroxy-4-(1-methylpyrazol-4-yl)butanal.
What is the SMILES notation for 2-hydroxy-4-(1-methylpyrazol-4-yl)butanal?
The canonical SMILES for 2-hydroxy-4-(1-methylpyrazol-4-yl)butanal is Cn1cc(CCC(O)C=O)cn1.
What is the InChIKey of 2-hydroxy-4-(1-methylpyrazol-4-yl)butanal?
The InChIKey is ORNYDPICEZBFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-10-5-7(4-9-10)2-3-8(12)6-11/h4-6,8,12H,2-3H2,1H3.
What are the key properties of 2-hydroxy-4-(1-methylpyrazol-4-yl)butanal?
2-hydroxy-4-(1-methylpyrazol-4-yl)butanal has a molecular weight of 168.20 g/mol, XLogP of -0.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-(1-methylpyrazol-4-yl)butanal is sourced from PubChem (CID 103006402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).