3-methoxy-1-propylpyrazole-4-carbaldehyde

C8H12N2O2 — CID 139675382

IUPAC3-methoxy-1-propylpyrazole-4-carbaldehyde
SMILESCCCn1cc(C=O)c(OC)n1
InChIInChI=1S/C8H12N2O2/c1-3-4-10-5-7(6-11)8(9-10)12-2/h5-6H,3-4H2,1-2H3
InChIKeyYMNNBCYILKISEZ-UHFFFAOYSA-N
MW168.20 g/mol
LogP1.11
Rot. Bonds4

About 3-methoxy-1-propylpyrazole-4-carbaldehyde

3-methoxy-1-propylpyrazole-4-carbaldehyde (PubChem CID 139675382) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 3-methoxy-1-propylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-methoxy-1-propylpyrazole-4-carbaldehyde
PubChem CID139675382
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name3-methoxy-1-propylpyrazole-4-carbaldehyde
SMILESCCCn1cc(C=O)c(OC)n1
InChIInChI=1S/C8H12N2O2/c1-3-4-10-5-7(6-11)8(9-10)12-2/h5-6H,3-4H2,1-2H3
InChIKeyYMNNBCYILKISEZ-UHFFFAOYSA-N
XLogP1.11
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 51.11
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

3-(4-methoxyphenyl)-1-propylpyrazole-4-carbaldehyde
CID 61266299
4-methyl-1-propylpyrazole-3-carbaldehyde
CID 139675050
3-(2-fluoro-4,5-dimethoxyphenyl)-1-propylpyrazole-4-carbaldehyde
CID 81042479
3-(4-methoxy-2,5-dimethylphenyl)-1-propylpyrazole-4-carbaldehyde
CID 104508683
3-(2,4-dimethoxyphenyl)-1-propylpyrazole-4-carbaldehyde
CID 61266471
2-methoxy-5-(3-methyl-1-propylpyrazol-4-yl)benzaldehyde
CID 66020620
3-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]-1-propylpyrazole-4-carbaldehyde
CID 82877127
3-(4-propan-2-ylphenyl)-1-propylpyrazole-4-carbaldehyde
CID 61266287
3-naphthalen-1-yl-1-propylpyrazole-4-carbaldehyde
CID 61266472
3-(1,1-dioxothian-4-yl)-1-propylpyrazole-4-carbaldehyde
CID 114798191
3-[4-(2-methylpropyl)phenyl]-1-propylpyrazole-4-carbaldehyde
CID 63566440
3-(2,3-difluorophenyl)-1-propylpyrazole-4-carbaldehyde
CID 112568791

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-propylpyrazole-4-carbaldehyde?
The IUPAC name of 3-methoxy-1-propylpyrazole-4-carbaldehyde (CID 139675382) is 3-methoxy-1-propylpyrazole-4-carbaldehyde.
What is the SMILES notation for 3-methoxy-1-propylpyrazole-4-carbaldehyde?
The canonical SMILES for 3-methoxy-1-propylpyrazole-4-carbaldehyde is CCCn1cc(C=O)c(OC)n1.
What is the InChIKey of 3-methoxy-1-propylpyrazole-4-carbaldehyde?
The InChIKey is YMNNBCYILKISEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-3-4-10-5-7(6-11)8(9-10)12-2/h5-6H,3-4H2,1-2H3.
What are the key properties of 3-methoxy-1-propylpyrazole-4-carbaldehyde?
3-methoxy-1-propylpyrazole-4-carbaldehyde has a molecular weight of 168.20 g/mol, XLogP of 1.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-propylpyrazole-4-carbaldehyde is sourced from PubChem (CID 139675382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).