4-methoxy-3-(3-pyrazol-1-ylpropoxy)benzaldehyde

C14H16N2O3 — CID 167995690

IUPAC4-methoxy-3-(3-pyrazol-1-ylpropoxy)benzaldehyde
SMILESCOc1ccc(C=O)cc1OCCCn1cccn1
InChIInChI=1S/C14H16N2O3/c1-18-13-5-4-12(11-17)10-14(13)19-9-3-8-16-7-2-6-15-16/h2,4-7,10-11H,3,8-9H2,1H3
InChIKeyNSEJDKISGDNUSZ-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.17
Rot. Bonds7

About 4-methoxy-3-(3-pyrazol-1-ylpropoxy)benzaldehyde

4-methoxy-3-(3-pyrazol-1-ylpropoxy)benzaldehyde (PubChem CID 167995690) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 4-methoxy-3-(3-pyrazol-1-ylpropoxy)benzaldehyde.

Molecular Properties

Compound Name4-methoxy-3-(3-pyrazol-1-ylpropoxy)benzaldehyde
PubChem CID167995690
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name4-methoxy-3-(3-pyrazol-1-ylpropoxy)benzaldehyde
SMILESCOc1ccc(C=O)cc1OCCCn1cccn1
InChIInChI=1S/C14H16N2O3/c1-18-13-5-4-12(11-17)10-14(13)19-9-3-8-16-7-2-6-15-16/h2,4-7,10-11H,3,8-9H2,1H3
InChIKeyNSEJDKISGDNUSZ-UHFFFAOYSA-N
XLogP2.17
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-3-(2-pyrrol-1-ylethoxy)benzaldehyde
CID 141375491
4-methoxy-3-[2-(1-methylimidazol-2-yl)ethoxy]benzaldehyde
CID 114528014
3-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]benzaldehyde
CID 3738735
4-[12-(4-formyl-2-methoxyphenoxy)dodecoxy]-3-methoxybenzaldehyde
CID 101048187
4-methoxy-3-(3-methoxy-3-methylbutoxy)benzaldehyde
CID 102974983
3-hept-6-enoxy-4-methoxybenzaldehyde
CID 107007313
4-(2-ethoxy-4-formylphenoxy)-3-methoxybenzaldehyde
CID 174408807
4-methoxy-3-(2-morpholin-4-ylethoxy)benzaldehyde
CID 3251033
3-methoxy-4-[3-(4-pyrrol-1-ylphenoxy)propoxy]benzaldehyde
CID 122177780
methyl 5-(5-formyl-2-methoxyphenoxy)pentanoate
CID 87741357
3,4-di(tetradecoxy)benzaldehyde
CID 23127451
3-[(1-butyltetrazol-5-yl)methoxy]-4-methoxybenzaldehyde
CID 102604048

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-(3-pyrazol-1-ylpropoxy)benzaldehyde?
The IUPAC name of 4-methoxy-3-(3-pyrazol-1-ylpropoxy)benzaldehyde (CID 167995690) is 4-methoxy-3-(3-pyrazol-1-ylpropoxy)benzaldehyde.
What is the SMILES notation for 4-methoxy-3-(3-pyrazol-1-ylpropoxy)benzaldehyde?
The canonical SMILES for 4-methoxy-3-(3-pyrazol-1-ylpropoxy)benzaldehyde is COc1ccc(C=O)cc1OCCCn1cccn1.
What is the InChIKey of 4-methoxy-3-(3-pyrazol-1-ylpropoxy)benzaldehyde?
The InChIKey is NSEJDKISGDNUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-18-13-5-4-12(11-17)10-14(13)19-9-3-8-16-7-2-6-15-16/h2,4-7,10-11H,3,8-9H2,1H3.
What are the key properties of 4-methoxy-3-(3-pyrazol-1-ylpropoxy)benzaldehyde?
4-methoxy-3-(3-pyrazol-1-ylpropoxy)benzaldehyde has a molecular weight of 260.29 g/mol, XLogP of 2.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-(3-pyrazol-1-ylpropoxy)benzaldehyde is sourced from PubChem (CID 167995690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).