5-(4,4-dimethylazepan-1-yl)-1,3-dimethylpyrazole-4-carbaldehyde

C14H23N3O — CID 65281403

IUPAC5-(4,4-dimethylazepan-1-yl)-1,3-dimethylpyrazole-4-carbaldehyde
SMILESCc1nn(C)c(N2CCCC(C)(C)CC2)c1C=O
InChIInChI=1S/C14H23N3O/c1-11-12(10-18)13(16(4)15-11)17-8-5-6-14(2,3)7-9-17/h10H,5-9H2,1-4H3
InChIKeySEIDPJZORGTOLS-UHFFFAOYSA-N
MW249.36 g/mol
LogP2.56
Rot. Bonds2

About 5-(4,4-dimethylazepan-1-yl)-1,3-dimethylpyrazole-4-carbaldehyde

5-(4,4-dimethylazepan-1-yl)-1,3-dimethylpyrazole-4-carbaldehyde (PubChem CID 65281403) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 5-(4,4-dimethylazepan-1-yl)-1,3-dimethylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(4,4-dimethylazepan-1-yl)-1,3-dimethylpyrazole-4-carbaldehyde
PubChem CID65281403
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name5-(4,4-dimethylazepan-1-yl)-1,3-dimethylpyrazole-4-carbaldehyde
SMILESCc1nn(C)c(N2CCCC(C)(C)CC2)c1C=O
InChIInChI=1S/C14H23N3O/c1-11-12(10-18)13(16(4)15-11)17-8-5-6-14(2,3)7-9-17/h10H,5-9H2,1-4H3
InChIKeySEIDPJZORGTOLS-UHFFFAOYSA-N
XLogP2.56
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 52.56
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

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-[3-(trifluoromethyl)piperidin-1-yl]pyrazole-4-carbaldehyde
CID 65536284
1,3-Dimethyl-5-[methyl(3,3,3-trifluoropropyl)amino]pyrazole-4-carbaldehyde
CID 65537636
1,3-Dimethyl-5-[4-(trifluoromethyl)piperidin-1-yl]pyrazole-4-carbaldehyde
CID 65537640
5-[2,2-Difluoroethyl(methyl)amino]-1,3-dimethylpyrazole-4-carbaldehyde
CID 116315617
5-(3-fluoropyrrolidin-1-yl)-1,3-dimethyl-1H-pyrazole-4-carbaldehyde
CID 165460366

Frequently Asked Questions

What is the IUPAC name of 5-(4,4-dimethylazepan-1-yl)-1,3-dimethylpyrazole-4-carbaldehyde?
The IUPAC name of 5-(4,4-dimethylazepan-1-yl)-1,3-dimethylpyrazole-4-carbaldehyde (CID 65281403) is 5-(4,4-dimethylazepan-1-yl)-1,3-dimethylpyrazole-4-carbaldehyde.
What is the SMILES notation for 5-(4,4-dimethylazepan-1-yl)-1,3-dimethylpyrazole-4-carbaldehyde?
The canonical SMILES for 5-(4,4-dimethylazepan-1-yl)-1,3-dimethylpyrazole-4-carbaldehyde is Cc1nn(C)c(N2CCCC(C)(C)CC2)c1C=O.
What is the InChIKey of 5-(4,4-dimethylazepan-1-yl)-1,3-dimethylpyrazole-4-carbaldehyde?
The InChIKey is SEIDPJZORGTOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c1-11-12(10-18)13(16(4)15-11)17-8-5-6-14(2,3)7-9-17/h10H,5-9H2,1-4H3.
What are the key properties of 5-(4,4-dimethylazepan-1-yl)-1,3-dimethylpyrazole-4-carbaldehyde?
5-(4,4-dimethylazepan-1-yl)-1,3-dimethylpyrazole-4-carbaldehyde has a molecular weight of 249.36 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4-dimethylazepan-1-yl)-1,3-dimethylpyrazole-4-carbaldehyde is sourced from PubChem (CID 65281403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).