ethyl 4-butoxy-3-phenyl-1H-pyrazole-5-carboxylate

C16H20N2O3 — CID 70245232

IUPACethyl 4-butoxy-3-phenyl-1H-pyrazole-5-carboxylate
SMILESCCCCOc1c(-c2ccccc2)n[nH]c1C(=O)OCC
InChIInChI=1S/C16H20N2O3/c1-3-5-11-21-15-13(12-9-7-6-8-10-12)17-18-14(15)16(19)20-4-2/h6-10H,3-5,11H2,1-2H3,(H,17,18)
InChIKeyRBTQRHRZZNIVIV-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.43
Rot. Bonds7

About ethyl 4-butoxy-3-phenyl-1H-pyrazole-5-carboxylate

ethyl 4-butoxy-3-phenyl-1H-pyrazole-5-carboxylate (PubChem CID 70245232) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is ethyl 4-butoxy-3-phenyl-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-butoxy-3-phenyl-1H-pyrazole-5-carboxylate
PubChem CID70245232
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Nameethyl 4-butoxy-3-phenyl-1H-pyrazole-5-carboxylate
SMILESCCCCOc1c(-c2ccccc2)n[nH]c1C(=O)OCC
InChIInChI=1S/C16H20N2O3/c1-3-5-11-21-15-13(12-9-7-6-8-10-12)17-18-14(15)16(19)20-4-2/h6-10H,3-5,11H2,1-2H3,(H,17,18)
InChIKeyRBTQRHRZZNIVIV-UHFFFAOYSA-N
XLogP3.43
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.43
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

ethane;ethyl 4-methyl-3-phenyl-1H-pyrazole-5-carboxylate
CID 171093697
ethyl 4-(aminomethyl)-3-phenyl-1H-pyrazole-5-carboxylate
CID 91501788
ethyl 3-(4-methoxyphenyl)-4-oxo-5-phenyl-1H-pyridazine-6-carboxylate
CID 132961390
ethyl 3-(4-methylphenyl)-4-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylate
CID 88573602
ethyl 3-(4-fluorophenyl)-4-methyl-1H-pyrazole-5-carboxylate
CID 69402118
ethyl 4-chloro-3-pyridin-2-yl-1H-pyrazole-5-carboxylate
CID 601590
ethyl 3,5-bis(4-methylphenyl)-4-oxo-1H-pyridazine-6-carboxylate
CID 132961393
ethyl 4-oxo-2H-indeno[1,2-c]pyrazole-3-carboxylate
CID 154276205
ethyl 4-(4-methoxyphenyl)-2-phenyl-1H-imidazole-5-carboxylate
CID 44605731
ethyl 2-phenylpyridine-3-carboxylate
CID 10846916
ethyl 4-pentyl-2-phenylquinoline-3-carboxylate
CID 45141730
diethyl 2-propoxyazulene-1,3-dicarboxylate
CID 141346782

Frequently Asked Questions

What is the IUPAC name of ethyl 4-butoxy-3-phenyl-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 4-butoxy-3-phenyl-1H-pyrazole-5-carboxylate (CID 70245232) is ethyl 4-butoxy-3-phenyl-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-butoxy-3-phenyl-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-butoxy-3-phenyl-1H-pyrazole-5-carboxylate is CCCCOc1c(-c2ccccc2)n[nH]c1C(=O)OCC.
What is the InChIKey of ethyl 4-butoxy-3-phenyl-1H-pyrazole-5-carboxylate?
The InChIKey is RBTQRHRZZNIVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-3-5-11-21-15-13(12-9-7-6-8-10-12)17-18-14(15)16(19)20-4-2/h6-10H,3-5,11H2,1-2H3,(H,17,18).
What are the key properties of ethyl 4-butoxy-3-phenyl-1H-pyrazole-5-carboxylate?
ethyl 4-butoxy-3-phenyl-1H-pyrazole-5-carboxylate has a molecular weight of 288.35 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-butoxy-3-phenyl-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 70245232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).