5-(3-butan-2-yl-4-methoxyphenyl)-1H-pyrazole-4-carbaldehyde

C15H18N2O2 — CID 71565087

IUPAC5-(3-butan-2-yl-4-methoxyphenyl)-1H-pyrazole-4-carbaldehyde
SMILESCCC(C)c1cc(-c2[nH]ncc2C=O)ccc1OC
InChIInChI=1S/C15H18N2O2/c1-4-10(2)13-7-11(5-6-14(13)19-3)15-12(9-18)8-16-17-15/h5-10H,4H2,1-3H3,(H,16,17)
InChIKeyWVOMOFVZAGZCRD-UHFFFAOYSA-N
MW258.32 g/mol
LogP3.41
Rot. Bonds5

About 5-(3-butan-2-yl-4-methoxyphenyl)-1H-pyrazole-4-carbaldehyde

5-(3-butan-2-yl-4-methoxyphenyl)-1H-pyrazole-4-carbaldehyde (PubChem CID 71565087) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 5-(3-butan-2-yl-4-methoxyphenyl)-1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(3-butan-2-yl-4-methoxyphenyl)-1H-pyrazole-4-carbaldehyde
PubChem CID71565087
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name5-(3-butan-2-yl-4-methoxyphenyl)-1H-pyrazole-4-carbaldehyde
SMILESCCC(C)c1cc(-c2[nH]ncc2C=O)ccc1OC
InChIInChI=1S/C15H18N2O2/c1-4-10(2)13-7-11(5-6-14(13)19-3)15-12(9-18)8-16-17-15/h5-10H,4H2,1-3H3,(H,16,17)
InChIKeyWVOMOFVZAGZCRD-UHFFFAOYSA-N
XLogP3.41
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(3-ethyl-4-methoxyphenyl)-1H-pyrazole-4-carbaldehyde
CID 71565110
5-(3-chloro-4-ethoxyphenyl)-1H-pyrazole-4-carbaldehyde
CID 976021
3-[(2R)-butan-2-yl]-4-methoxybenzaldehyde
CID 86324038
3-[(2S)-butan-2-yl]-4-methoxybenzaldehyde
CID 86324039
5-(4-propylphenyl)-1H-pyrazole-4-carbaldehyde
CID 28948694
5-(2-methoxyphenyl)-1H-pyrazole-4-carbaldehyde
CID 4067971
5-(3,4-difluorophenyl)-1H-pyrazole-4-carbaldehyde
CID 43121466
6-(3-butan-2-yl-4-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 4552709
3-butan-2-yl-4-methoxybenzenesulfonyl chloride
CID 43134452
2-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]acetic acid
CID 82302588
2-(3-butan-2-yl-4-methoxyphenyl)indolizine-1-carboxylic acid
CID 4222676
N-[(Z)-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 135647632

Frequently Asked Questions

What is the IUPAC name of 5-(3-butan-2-yl-4-methoxyphenyl)-1H-pyrazole-4-carbaldehyde?
The IUPAC name of 5-(3-butan-2-yl-4-methoxyphenyl)-1H-pyrazole-4-carbaldehyde (CID 71565087) is 5-(3-butan-2-yl-4-methoxyphenyl)-1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-(3-butan-2-yl-4-methoxyphenyl)-1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 5-(3-butan-2-yl-4-methoxyphenyl)-1H-pyrazole-4-carbaldehyde is CCC(C)c1cc(-c2[nH]ncc2C=O)ccc1OC.
What is the InChIKey of 5-(3-butan-2-yl-4-methoxyphenyl)-1H-pyrazole-4-carbaldehyde?
The InChIKey is WVOMOFVZAGZCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-4-10(2)13-7-11(5-6-14(13)19-3)15-12(9-18)8-16-17-15/h5-10H,4H2,1-3H3,(H,16,17).
What are the key properties of 5-(3-butan-2-yl-4-methoxyphenyl)-1H-pyrazole-4-carbaldehyde?
5-(3-butan-2-yl-4-methoxyphenyl)-1H-pyrazole-4-carbaldehyde has a molecular weight of 258.32 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-butan-2-yl-4-methoxyphenyl)-1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 71565087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).