methyl 3-(4-butoxyphenyl)-1H-pyrazole-5-carboxylate

C15H18N2O3 — CID 16654604

IUPACmethyl 3-(4-butoxyphenyl)-1H-pyrazole-5-carboxylate
SMILESCCCCOc1ccc(-c2cc(C(=O)OC)[nH]n2)cc1
InChIInChI=1S/C15H18N2O3/c1-3-4-9-20-12-7-5-11(6-8-12)13-10-14(17-16-13)15(18)19-2/h5-8,10H,3-4,9H2,1-2H3,(H,16,17)
InChIKeyGZSBCSZCKORCCJ-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.04
Rot. Bonds6

About methyl 3-(4-butoxyphenyl)-1H-pyrazole-5-carboxylate

methyl 3-(4-butoxyphenyl)-1H-pyrazole-5-carboxylate (PubChem CID 16654604) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is methyl 3-(4-butoxyphenyl)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-butoxyphenyl)-1H-pyrazole-5-carboxylate
PubChem CID16654604
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Namemethyl 3-(4-butoxyphenyl)-1H-pyrazole-5-carboxylate
SMILESCCCCOc1ccc(-c2cc(C(=O)OC)[nH]n2)cc1
InChIInChI=1S/C15H18N2O3/c1-3-4-9-20-12-7-5-11(6-8-12)13-10-14(17-16-13)15(18)19-2/h5-8,10H,3-4,9H2,1-2H3,(H,16,17)
InChIKeyGZSBCSZCKORCCJ-UHFFFAOYSA-N
XLogP3.04
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Acoramidis
CID 71464713
ethyl 3-(4-methoxyphenyl)-1H-pyrazole-5-carboxylate
CID 589142
3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 649042
3-(3-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 1399024
3-(2-methoxyphenyl)-1H-pyrazole-5-carbohydrazide
CID 760982
5-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2H-pyrazole-3-carboxylic acid
CID 847161
methyl 3-(4-methoxyphenyl)-1H-pyrazole-5-carboxylate
CID 1243311
3-(3-(3,5-Dimethyl-1H-pyrazol-4-yl)-propoxy)-4-fluoro-benzoic acid methyl ester
CID 90235879
methyl 3-phenyl-1H-pyrazole-5-carboxylate
CID 644585
1,4-Dihydrochromeno[4,3-c]pyrazole-3-carboxylic acid
CID 776480
3-(4-Methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 1085887
3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carbohydrazide
CID 785587

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-butoxyphenyl)-1H-pyrazole-5-carboxylate?
The IUPAC name of methyl 3-(4-butoxyphenyl)-1H-pyrazole-5-carboxylate (CID 16654604) is methyl 3-(4-butoxyphenyl)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for methyl 3-(4-butoxyphenyl)-1H-pyrazole-5-carboxylate?
The canonical SMILES for methyl 3-(4-butoxyphenyl)-1H-pyrazole-5-carboxylate is CCCCOc1ccc(-c2cc(C(=O)OC)[nH]n2)cc1.
What is the InChIKey of methyl 3-(4-butoxyphenyl)-1H-pyrazole-5-carboxylate?
The InChIKey is GZSBCSZCKORCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-3-4-9-20-12-7-5-11(6-8-12)13-10-14(17-16-13)15(18)19-2/h5-8,10H,3-4,9H2,1-2H3,(H,16,17).
What are the key properties of methyl 3-(4-butoxyphenyl)-1H-pyrazole-5-carboxylate?
methyl 3-(4-butoxyphenyl)-1H-pyrazole-5-carboxylate has a molecular weight of 274.32 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-butoxyphenyl)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 16654604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).