2-methyl-4-(1-methylpyrazol-3-yl)butanal

C9H14N2O — CID 82870516

IUPAC2-methyl-4-(1-methylpyrazol-3-yl)butanal
SMILESCC(C=O)CCc1ccn(C)n1
InChIInChI=1S/C9H14N2O/c1-8(7-12)3-4-9-5-6-11(2)10-9/h5-8H,3-4H2,1-2H3
InChIKeyWMIIIZJSIPBIAJ-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.19
Rot. Bonds4

About 2-methyl-4-(1-methylpyrazol-3-yl)butanal

2-methyl-4-(1-methylpyrazol-3-yl)butanal (PubChem CID 82870516) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 2-methyl-4-(1-methylpyrazol-3-yl)butanal.

Molecular Properties

Compound Name2-methyl-4-(1-methylpyrazol-3-yl)butanal
PubChem CID82870516
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name2-methyl-4-(1-methylpyrazol-3-yl)butanal
SMILESCC(C=O)CCc1ccn(C)n1
InChIInChI=1S/C9H14N2O/c1-8(7-12)3-4-9-5-6-11(2)10-9/h5-8H,3-4H2,1-2H3
InChIKeyWMIIIZJSIPBIAJ-UHFFFAOYSA-N
XLogP1.19
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1-methylpyrazol-3-yl)butan-2-ol
CID 82875953
3-(4-chloro-3-methylbutyl)-1-methylpyrazole
CID 82870525
3-(3-chloro-5-methylhexyl)-1-methylpyrazole
CID 82876738
3-(3-bromopentyl)-1-methylpyrazole
CID 82877302
1-(1-methylpyrazol-3-yl)hexan-3-amine
CID 82869047
N-tert-butyl-2-methyl-4-(1-methylpyrazol-3-yl)butan-1-amine
CID 82870521
4-methyl-1-(1-methylpyrazol-3-yl)-N-propylpentan-3-amine
CID 82870384
3-(3-bromo-3-phenylpropyl)-1-methylpyrazole
CID 82877004
N-[2-(2-methylpropoxy)ethyl]-2-(1-methylpyrazol-3-yl)ethanamine
CID 106104550
3,3-diethoxy-N-[2-(1-methylpyrazol-3-yl)ethyl]propan-1-amine
CID 106104477
2,2-dimethoxy-N-[2-(1-methylpyrazol-3-yl)ethyl]ethanamine
CID 106104206
2-(1-methylpyrazol-3-yl)ethyl methanesulfonate
CID 22611232

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(1-methylpyrazol-3-yl)butanal?
The IUPAC name of 2-methyl-4-(1-methylpyrazol-3-yl)butanal (CID 82870516) is 2-methyl-4-(1-methylpyrazol-3-yl)butanal.
What is the SMILES notation for 2-methyl-4-(1-methylpyrazol-3-yl)butanal?
The canonical SMILES for 2-methyl-4-(1-methylpyrazol-3-yl)butanal is CC(C=O)CCc1ccn(C)n1.
What is the InChIKey of 2-methyl-4-(1-methylpyrazol-3-yl)butanal?
The InChIKey is WMIIIZJSIPBIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-8(7-12)3-4-9-5-6-11(2)10-9/h5-8H,3-4H2,1-2H3.
What are the key properties of 2-methyl-4-(1-methylpyrazol-3-yl)butanal?
2-methyl-4-(1-methylpyrazol-3-yl)butanal has a molecular weight of 166.22 g/mol, XLogP of 1.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(1-methylpyrazol-3-yl)butanal is sourced from PubChem (CID 82870516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).