5-(4-butan-2-ylpiperazin-1-yl)-1,3-dimethylpyrazole-4-carbaldehyde

C14H24N4O — CID 62773068

IUPAC5-(4-butan-2-ylpiperazin-1-yl)-1,3-dimethylpyrazole-4-carbaldehyde
SMILESCCC(C)N1CCN(c2c(C=O)c(C)nn2C)CC1
InChIInChI=1S/C14H24N4O/c1-5-11(2)17-6-8-18(9-7-17)14-13(10-19)12(3)15-16(14)4/h10-11H,5-9H2,1-4H3
InChIKeyHJSTVDSLZYLAAG-UHFFFAOYSA-N
MW264.37 g/mol
LogP1.46
Rot. Bonds4

About 5-(4-butan-2-ylpiperazin-1-yl)-1,3-dimethylpyrazole-4-carbaldehyde

5-(4-butan-2-ylpiperazin-1-yl)-1,3-dimethylpyrazole-4-carbaldehyde (PubChem CID 62773068) has the molecular formula C14H24N4O and a molecular weight of 264.37 g/mol. Its IUPAC name is 5-(4-butan-2-ylpiperazin-1-yl)-1,3-dimethylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(4-butan-2-ylpiperazin-1-yl)-1,3-dimethylpyrazole-4-carbaldehyde
PubChem CID62773068
Molecular FormulaC14H24N4O
Molecular Weight264.37 g/mol
Exact Mass264.20
IUPAC Name5-(4-butan-2-ylpiperazin-1-yl)-1,3-dimethylpyrazole-4-carbaldehyde
SMILESCCC(C)N1CCN(c2c(C=O)c(C)nn2C)CC1
InChIInChI=1S/C14H24N4O/c1-5-11(2)17-6-8-18(9-7-17)14-13(10-19)12(3)15-16(14)4/h10-11H,5-9H2,1-4H3
InChIKeyHJSTVDSLZYLAAG-UHFFFAOYSA-N
XLogP1.46
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 51.46
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

1,3-Dimethyl-5-(morpholin-4-yl)-1H-pyrazole-4-carbaldehyde
CID 2776494
3-(Difluoromethyl)-5-(dimethylamino)-1-methyl-1H-pyrazole-4-carbaldehyde
CID 58764261
3-(Difluoromethyl)-1-methyl-5-(4-methylpiperidin-1-yl)pyrazole-4-carboxamide
CID 66901616
2,4,5-tris(fluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
CID 175994229
5-(dimethylamino)-1,3-dimethyl-1H-pyrazole-4-carbaldehyde
CID 11412595
5-(3,5-Dimethylpiperidin-1-yl)-1,3-dimethylpyrazole-4-carbaldehyde
CID 43122025
5-[Ethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbaldehyde
CID 55010235
1,3-Dimethyl-5-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyrazole-4-carbaldehyde
CID 55010238
5-[Cyclopropyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbaldehyde
CID 55010765
1,3-Dimethyl-5-[propyl(2,2,2-trifluoroethyl)amino]pyrazole-4-carbaldehyde
CID 55010867
1,3-Dimethyl-5-[methyl(2,2,2-trifluoroethyl)amino]pyrazole-4-carbaldehyde
CID 60890811
1,3-Dimethyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazole-4-carbaldehyde
CID 62969113

Frequently Asked Questions

What is the IUPAC name of 5-(4-butan-2-ylpiperazin-1-yl)-1,3-dimethylpyrazole-4-carbaldehyde?
The IUPAC name of 5-(4-butan-2-ylpiperazin-1-yl)-1,3-dimethylpyrazole-4-carbaldehyde (CID 62773068) is 5-(4-butan-2-ylpiperazin-1-yl)-1,3-dimethylpyrazole-4-carbaldehyde.
What is the SMILES notation for 5-(4-butan-2-ylpiperazin-1-yl)-1,3-dimethylpyrazole-4-carbaldehyde?
The canonical SMILES for 5-(4-butan-2-ylpiperazin-1-yl)-1,3-dimethylpyrazole-4-carbaldehyde is CCC(C)N1CCN(c2c(C=O)c(C)nn2C)CC1.
What is the InChIKey of 5-(4-butan-2-ylpiperazin-1-yl)-1,3-dimethylpyrazole-4-carbaldehyde?
The InChIKey is HJSTVDSLZYLAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O/c1-5-11(2)17-6-8-18(9-7-17)14-13(10-19)12(3)15-16(14)4/h10-11H,5-9H2,1-4H3.
What are the key properties of 5-(4-butan-2-ylpiperazin-1-yl)-1,3-dimethylpyrazole-4-carbaldehyde?
5-(4-butan-2-ylpiperazin-1-yl)-1,3-dimethylpyrazole-4-carbaldehyde has a molecular weight of 264.37 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butan-2-ylpiperazin-1-yl)-1,3-dimethylpyrazole-4-carbaldehyde is sourced from PubChem (CID 62773068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).