1,3-dimethyl-5-(2-methylpentoxy)pyrazole-4-carbaldehyde

C12H20N2O2 — CID 103284063

IUPAC1,3-dimethyl-5-(2-methylpentoxy)pyrazole-4-carbaldehyde
SMILESCCCC(C)COc1c(C=O)c(C)nn1C
InChIInChI=1S/C12H20N2O2/c1-5-6-9(2)8-16-12-11(7-15)10(3)13-14(12)4/h7,9H,5-6,8H2,1-4H3
InChIKeyQNGYYFSATRBGKW-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.36
Rot. Bonds6

About 1,3-dimethyl-5-(2-methylpentoxy)pyrazole-4-carbaldehyde

1,3-dimethyl-5-(2-methylpentoxy)pyrazole-4-carbaldehyde (PubChem CID 103284063) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 1,3-dimethyl-5-(2-methylpentoxy)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1,3-dimethyl-5-(2-methylpentoxy)pyrazole-4-carbaldehyde
PubChem CID103284063
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name1,3-dimethyl-5-(2-methylpentoxy)pyrazole-4-carbaldehyde
SMILESCCCC(C)COc1c(C=O)c(C)nn1C
InChIInChI=1S/C12H20N2O2/c1-5-6-9(2)8-16-12-11(7-15)10(3)13-14(12)4/h7,9H,5-6,8H2,1-4H3
InChIKeyQNGYYFSATRBGKW-UHFFFAOYSA-N
XLogP2.36
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethyl-5-(2-phenoxyethoxy)pyrazole-4-carbaldehyde
CID 46398481
5-(2-butan-2-ylphenoxy)-1,3-dimethylpyrazole-4-carbaldehyde
CID 43122073
1,3-dimethyl-4-(2-methylpentoxy)pyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 103283210
1,3-dimethyl-5-[(6-methyl-3-pyridinyl)oxy]pyrazole-4-carbaldehyde
CID 62074801
5-(4-butan-2-ylpiperazin-1-yl)-1,3-dimethylpyrazole-4-carbaldehyde
CID 62773068
1-(5-methoxy-1,3-dimethylpyrazol-4-yl)-2-methylpentan-1-ol
CID 107892711
5-(4-hydroxybutan-2-ylsulfanyl)-1,3-dimethylpyrazole-4-carbaldehyde
CID 66137546
5-(3-ethyl-4-fluorophenoxy)-1,3-dimethylpyrazole-4-carbaldehyde
CID 170253834
5-methyl-2-(2-methylpentoxy)benzaldehyde
CID 63324878
3,5-dimethyl-1-propylpyrazole-4-carbaldehyde
CID 6486756
1-(4-chloro-1,3-dimethylpyrazol-5-yl)oxypropan-2-amine
CID 84671971
4-chloro-2-(2-methylpentoxy)-1,3-thiazole-5-carbaldehyde
CID 103284055

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(2-methylpentoxy)pyrazole-4-carbaldehyde?
The IUPAC name of 1,3-dimethyl-5-(2-methylpentoxy)pyrazole-4-carbaldehyde (CID 103284063) is 1,3-dimethyl-5-(2-methylpentoxy)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1,3-dimethyl-5-(2-methylpentoxy)pyrazole-4-carbaldehyde?
The canonical SMILES for 1,3-dimethyl-5-(2-methylpentoxy)pyrazole-4-carbaldehyde is CCCC(C)COc1c(C=O)c(C)nn1C.
What is the InChIKey of 1,3-dimethyl-5-(2-methylpentoxy)pyrazole-4-carbaldehyde?
The InChIKey is QNGYYFSATRBGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-5-6-9(2)8-16-12-11(7-15)10(3)13-14(12)4/h7,9H,5-6,8H2,1-4H3.
What are the key properties of 1,3-dimethyl-5-(2-methylpentoxy)pyrazole-4-carbaldehyde?
1,3-dimethyl-5-(2-methylpentoxy)pyrazole-4-carbaldehyde has a molecular weight of 224.30 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(2-methylpentoxy)pyrazole-4-carbaldehyde is sourced from PubChem (CID 103284063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).