ethyl 3-[5-(4-hexylphenyl)-1H-pyrazol-4-yl]propanoate

C20H28N2O2 — CID 15728898

IUPACethyl 3-[5-(4-hexylphenyl)-1H-pyrazol-4-yl]propanoate
SMILESCCCCCCc1ccc(-c2[nH]ncc2CCC(=O)OCC)cc1
InChIInChI=1S/C20H28N2O2/c1-3-5-6-7-8-16-9-11-17(12-10-16)20-18(15-21-22-20)13-14-19(23)24-4-2/h9-12,15H,3-8,13-14H2,1-2H3,(H,21,22)
InChIKeyADSAOBDCMKSZTJ-UHFFFAOYSA-N
MW328.46 g/mol
LogP4.70
Rot. Bonds10

About ethyl 3-[5-(4-hexylphenyl)-1H-pyrazol-4-yl]propanoate

ethyl 3-[5-(4-hexylphenyl)-1H-pyrazol-4-yl]propanoate (PubChem CID 15728898) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is ethyl 3-[5-(4-hexylphenyl)-1H-pyrazol-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[5-(4-hexylphenyl)-1H-pyrazol-4-yl]propanoate
PubChem CID15728898
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Nameethyl 3-[5-(4-hexylphenyl)-1H-pyrazol-4-yl]propanoate
SMILESCCCCCCc1ccc(-c2[nH]ncc2CCC(=O)OCC)cc1
InChIInChI=1S/C20H28N2O2/c1-3-5-6-7-8-16-9-11-17(12-10-16)20-18(15-21-22-20)13-14-19(23)24-4-2/h9-12,15H,3-8,13-14H2,1-2H3,(H,21,22)
InChIKeyADSAOBDCMKSZTJ-UHFFFAOYSA-N
XLogP4.70
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(4-butylphenyl)-1H-pyrazol-4-yl]propanehydrazide
CID 15728883
2-[5-(4-heptylphenyl)-1H-pyrazol-4-yl]propanoic acid
CID 19881316
ethyl 4-oxo-4-(4-pentylphenyl)butanoate
CID 24727550
ethyl 4-[(5-phenyl-1H-pyrazol-4-yl)methylamino]butanoate
CID 64578922
ethyl 4-(4-methylphenyl)butanoate
CID 10013221
ethyl 4-(4-heptylphenyl)benzoate
CID 146004855
ethyl 3-[(4-hexylphenyl)sulfonyl-propylamino]propanoate
CID 84557777
ethyl 13-(4-bromophenyl)tridecanoate
CID 134946562
ethyl 4-octylbenzoate
CID 19591720
3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]propanoic acid
CID 39096208
ethyl 10-(4-methoxyphenyl)decanoate
CID 134946560
diethyl 2-(4-hexylphenyl)propanedioate
CID 12924928

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-(4-hexylphenyl)-1H-pyrazol-4-yl]propanoate?
The IUPAC name of ethyl 3-[5-(4-hexylphenyl)-1H-pyrazol-4-yl]propanoate (CID 15728898) is ethyl 3-[5-(4-hexylphenyl)-1H-pyrazol-4-yl]propanoate.
What is the SMILES notation for ethyl 3-[5-(4-hexylphenyl)-1H-pyrazol-4-yl]propanoate?
The canonical SMILES for ethyl 3-[5-(4-hexylphenyl)-1H-pyrazol-4-yl]propanoate is CCCCCCc1ccc(-c2[nH]ncc2CCC(=O)OCC)cc1.
What is the InChIKey of ethyl 3-[5-(4-hexylphenyl)-1H-pyrazol-4-yl]propanoate?
The InChIKey is ADSAOBDCMKSZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-3-5-6-7-8-16-9-11-17(12-10-16)20-18(15-21-22-20)13-14-19(23)24-4-2/h9-12,15H,3-8,13-14H2,1-2H3,(H,21,22).
What are the key properties of ethyl 3-[5-(4-hexylphenyl)-1H-pyrazol-4-yl]propanoate?
ethyl 3-[5-(4-hexylphenyl)-1H-pyrazol-4-yl]propanoate has a molecular weight of 328.46 g/mol, XLogP of 4.70, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-(4-hexylphenyl)-1H-pyrazol-4-yl]propanoate is sourced from PubChem (CID 15728898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).