5-[(3-pyrazol-1-ylphenyl)methyl]morpholine-3-carbaldehyde

C15H17N3O2 — CID 174722794

IUPAC5-[(3-pyrazol-1-ylphenyl)methyl]morpholine-3-carbaldehyde
SMILESO=CC1COCC(Cc2cccc(-n3cccn3)c2)N1
InChIInChI=1S/C15H17N3O2/c19-9-14-11-20-10-13(17-14)7-12-3-1-4-15(8-12)18-6-2-5-16-18/h1-6,8-9,13-14,17H,7,10-11H2
InChIKeyXKRQHSYCPCAKNG-UHFFFAOYSA-N
MW271.32 g/mol
LogP0.97
Rot. Bonds4

About 5-[(3-pyrazol-1-ylphenyl)methyl]morpholine-3-carbaldehyde

5-[(3-pyrazol-1-ylphenyl)methyl]morpholine-3-carbaldehyde (PubChem CID 174722794) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 5-[(3-pyrazol-1-ylphenyl)methyl]morpholine-3-carbaldehyde.

Molecular Properties

Compound Name5-[(3-pyrazol-1-ylphenyl)methyl]morpholine-3-carbaldehyde
PubChem CID174722794
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name5-[(3-pyrazol-1-ylphenyl)methyl]morpholine-3-carbaldehyde
SMILESO=CC1COCC(Cc2cccc(-n3cccn3)c2)N1
InChIInChI=1S/C15H17N3O2/c19-9-14-11-20-10-13(17-14)7-12-3-1-4-15(8-12)18-6-2-5-16-18/h1-6,8-9,13-14,17H,7,10-11H2
InChIKeyXKRQHSYCPCAKNG-UHFFFAOYSA-N
XLogP0.97
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-pyrazol-1-ylphenyl)methylazanium
CID 3258757
2-[(3-pyrazol-1-ylphenyl)methyl]guanidine
CID 111425032
(3-pyrazol-1-ylphenyl)methanamine;hydrochloride
CID 52988138
3-methyl-8-[(3-pyrazol-1-ylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70729618
N-methyl-N-[(3-pyrazol-1-ylphenyl)methyl]oxolane-3-carboxamide
CID 70740916
5-[(3-pyrrol-1-ylphenyl)methyl]morpholin-3-one
CID 118117781
1-[(3-fluorophenyl)methyl]-4-[(3-pyrazol-1-ylphenyl)methyl]piperazine
CID 56897722
N-[(3-pyrazol-1-ylphenyl)methyl]cyclohexanamine
CID 62488878
6-(2,6-dimethoxyphenyl)-1-[(3-pyrazol-1-ylphenyl)methyl]piperidine-2-carbaldehyde
CID 174685596
4-[1-[(3-pyrazol-1-ylphenyl)methyl]piperidin-4-yl]pyridine
CID 56913035
(3S,6S)-1,3,6-trimethyl-4-[(3-pyrazol-1-ylphenyl)methyl]piperazine-2,5-dione
CID 165426894
1-[3-[3,5-bis(3-pyrazol-1-ylphenyl)phenyl]phenyl]pyrazole
CID 138572768

Frequently Asked Questions

What is the IUPAC name of 5-[(3-pyrazol-1-ylphenyl)methyl]morpholine-3-carbaldehyde?
The IUPAC name of 5-[(3-pyrazol-1-ylphenyl)methyl]morpholine-3-carbaldehyde (CID 174722794) is 5-[(3-pyrazol-1-ylphenyl)methyl]morpholine-3-carbaldehyde.
What is the SMILES notation for 5-[(3-pyrazol-1-ylphenyl)methyl]morpholine-3-carbaldehyde?
The canonical SMILES for 5-[(3-pyrazol-1-ylphenyl)methyl]morpholine-3-carbaldehyde is O=CC1COCC(Cc2cccc(-n3cccn3)c2)N1.
What is the InChIKey of 5-[(3-pyrazol-1-ylphenyl)methyl]morpholine-3-carbaldehyde?
The InChIKey is XKRQHSYCPCAKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c19-9-14-11-20-10-13(17-14)7-12-3-1-4-15(8-12)18-6-2-5-16-18/h1-6,8-9,13-14,17H,7,10-11H2.
What are the key properties of 5-[(3-pyrazol-1-ylphenyl)methyl]morpholine-3-carbaldehyde?
5-[(3-pyrazol-1-ylphenyl)methyl]morpholine-3-carbaldehyde has a molecular weight of 271.32 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-pyrazol-1-ylphenyl)methyl]morpholine-3-carbaldehyde is sourced from PubChem (CID 174722794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).