3-(1,3-dimethylpyrazol-4-yl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde

C14H20N4O — CID 61414870

IUPAC3-(1,3-dimethylpyrazol-4-yl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde
SMILESCc1nn(C)cc1-c1nn(CCC(C)C)cc1C=O
InChIInChI=1S/C14H20N4O/c1-10(2)5-6-18-7-12(9-19)14(16-18)13-8-17(4)15-11(13)3/h7-10H,5-6H2,1-4H3
InChIKeySCWHEEMFVQBSAA-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.45
Rot. Bonds5

About 3-(1,3-dimethylpyrazol-4-yl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde

3-(1,3-dimethylpyrazol-4-yl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde (PubChem CID 61414870) has the molecular formula C14H20N4O and a molecular weight of 260.34 g/mol. Its IUPAC name is 3-(1,3-dimethylpyrazol-4-yl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(1,3-dimethylpyrazol-4-yl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde
PubChem CID61414870
Molecular FormulaC14H20N4O
Molecular Weight260.34 g/mol
Exact Mass260.16
IUPAC Name3-(1,3-dimethylpyrazol-4-yl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde
SMILESCc1nn(C)cc1-c1nn(CCC(C)C)cc1C=O
InChIInChI=1S/C14H20N4O/c1-10(2)5-6-18-7-12(9-19)14(16-18)13-8-17(4)15-11(13)3/h7-10H,5-6H2,1-4H3
InChIKeySCWHEEMFVQBSAA-UHFFFAOYSA-N
XLogP2.45
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-dimethylpyrazol-4-yl)-1-(3-methylbutyl)pyrazol-4-amine
CID 83222656
3-(2,5-dichlorophenyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde
CID 63566619
3-(2,3-difluorophenyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde
CID 115925312
3-(4-methoxyphenyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde
CID 61414817
3-(1-tert-butyl-3-methylpyrazol-4-yl)-1-propylpyrazole-4-carbaldehyde
CID 61385463
3-(3-bromophenyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde
CID 61414673
1-(5-bromo-2-pyridinyl)-3-(1,3-dimethylpyrazol-4-yl)pyrazole-4-carbaldehyde
CID 65347639
5-(1,3-dimethylpyrazol-4-yl)-2-fluorobenzaldehyde
CID 66008484
3-(4-methoxy-2,5-dimethylphenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde
CID 104508661
3-[4-(2-methylpropyl)phenyl]-1-propylpyrazole-4-carbaldehyde
CID 63566440
1-butyl-3-(2,5-dimethylfuran-3-yl)pyrazole-4-carbaldehyde
CID 61270908
3-(4-propan-2-ylphenyl)-1-propylpyrazole-4-carbaldehyde
CID 61266287

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dimethylpyrazol-4-yl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde?
The IUPAC name of 3-(1,3-dimethylpyrazol-4-yl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde (CID 61414870) is 3-(1,3-dimethylpyrazol-4-yl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(1,3-dimethylpyrazol-4-yl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 3-(1,3-dimethylpyrazol-4-yl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde is Cc1nn(C)cc1-c1nn(CCC(C)C)cc1C=O.
What is the InChIKey of 3-(1,3-dimethylpyrazol-4-yl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde?
The InChIKey is SCWHEEMFVQBSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O/c1-10(2)5-6-18-7-12(9-19)14(16-18)13-8-17(4)15-11(13)3/h7-10H,5-6H2,1-4H3.
What are the key properties of 3-(1,3-dimethylpyrazol-4-yl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde?
3-(1,3-dimethylpyrazol-4-yl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde has a molecular weight of 260.34 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dimethylpyrazol-4-yl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 61414870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).