1,3-dimethyl-5-(1,4-oxazepan-4-yl)pyrazole-4-carbaldehyde

C11H17N3O2 — CID 58764244

IUPAC1,3-dimethyl-5-(1,4-oxazepan-4-yl)pyrazole-4-carbaldehyde
SMILESCc1nn(C)c(N2CCCOCC2)c1C=O
InChIInChI=1S/C11H17N3O2/c1-9-10(8-15)11(13(2)12-9)14-4-3-6-16-7-5-14/h8H,3-7H2,1-2H3
InChIKeyNKULVNQEXKDDJR-UHFFFAOYSA-N
MW223.28 g/mol
LogP0.77
Rot. Bonds2

About 1,3-dimethyl-5-(1,4-oxazepan-4-yl)pyrazole-4-carbaldehyde

1,3-dimethyl-5-(1,4-oxazepan-4-yl)pyrazole-4-carbaldehyde (PubChem CID 58764244) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is 1,3-dimethyl-5-(1,4-oxazepan-4-yl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1,3-dimethyl-5-(1,4-oxazepan-4-yl)pyrazole-4-carbaldehyde
PubChem CID58764244
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Name1,3-dimethyl-5-(1,4-oxazepan-4-yl)pyrazole-4-carbaldehyde
SMILESCc1nn(C)c(N2CCCOCC2)c1C=O
InChIInChI=1S/C11H17N3O2/c1-9-10(8-15)11(13(2)12-9)14-4-3-6-16-7-5-14/h8H,3-7H2,1-2H3
InChIKeyNKULVNQEXKDDJR-UHFFFAOYSA-N
XLogP0.77
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 50.77
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
1-methyl-5-(morpholin-4-yl)-3-(propan-2-yl)-1H-pyrazole-4-carbaldehyde
CID 50986547
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-[methyl(3,3,3-trifluoropropyl)amino]pyrazole-4-carbaldehyde
CID 65537636
5-[2,2-Difluoroethyl(2-hydroxyethyl)amino]-1,3-dimethylpyrazole-4-carbaldehyde
CID 107480691
5-[2-Hydroxyethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbaldehyde
CID 113964472

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(1,4-oxazepan-4-yl)pyrazole-4-carbaldehyde?
The IUPAC name of 1,3-dimethyl-5-(1,4-oxazepan-4-yl)pyrazole-4-carbaldehyde (CID 58764244) is 1,3-dimethyl-5-(1,4-oxazepan-4-yl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1,3-dimethyl-5-(1,4-oxazepan-4-yl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1,3-dimethyl-5-(1,4-oxazepan-4-yl)pyrazole-4-carbaldehyde is Cc1nn(C)c(N2CCCOCC2)c1C=O.
What is the InChIKey of 1,3-dimethyl-5-(1,4-oxazepan-4-yl)pyrazole-4-carbaldehyde?
The InChIKey is NKULVNQEXKDDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c1-9-10(8-15)11(13(2)12-9)14-4-3-6-16-7-5-14/h8H,3-7H2,1-2H3.
What are the key properties of 1,3-dimethyl-5-(1,4-oxazepan-4-yl)pyrazole-4-carbaldehyde?
1,3-dimethyl-5-(1,4-oxazepan-4-yl)pyrazole-4-carbaldehyde has a molecular weight of 223.28 g/mol, XLogP of 0.77, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(1,4-oxazepan-4-yl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 58764244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).