methyl 5-benzoyl-4-(furan-2-yl)-4,5-dihydro-1H-pyrazole-3-carboxylate

C16H14N2O4 — CID 3312086

IUPACmethyl 5-benzoyl-4-(furan-2-yl)-4,5-dihydro-1H-pyrazole-3-carboxylate
SMILESCOC(=O)C1=NNC(C(=O)c2ccccc2)C1c1ccco1
InChIInChI=1S/C16H14N2O4/c1-21-16(20)14-12(11-8-5-9-22-11)13(17-18-14)15(19)10-6-3-2-4-7-10/h2-9,12-13,17H,1H3
InChIKeyJMMSWFKROYZEIP-UHFFFAOYSA-N
MW298.30 g/mol
LogP1.75
Rot. Bonds4

About methyl 5-benzoyl-4-(furan-2-yl)-4,5-dihydro-1H-pyrazole-3-carboxylate

methyl 5-benzoyl-4-(furan-2-yl)-4,5-dihydro-1H-pyrazole-3-carboxylate (PubChem CID 3312086) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is methyl 5-benzoyl-4-(furan-2-yl)-4,5-dihydro-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-benzoyl-4-(furan-2-yl)-4,5-dihydro-1H-pyrazole-3-carboxylate
PubChem CID3312086
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Namemethyl 5-benzoyl-4-(furan-2-yl)-4,5-dihydro-1H-pyrazole-3-carboxylate
SMILESCOC(=O)C1=NNC(C(=O)c2ccccc2)C1c1ccco1
InChIInChI=1S/C16H14N2O4/c1-21-16(20)14-12(11-8-5-9-22-11)13(17-18-14)15(19)10-6-3-2-4-7-10/h2-9,12-13,17H,1H3
InChIKeyJMMSWFKROYZEIP-UHFFFAOYSA-N
XLogP1.75
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-benzoyl-4-(furan-2-yl)-4,5-dihydro-1H-pyrazole-3-carboxylate?
The IUPAC name of methyl 5-benzoyl-4-(furan-2-yl)-4,5-dihydro-1H-pyrazole-3-carboxylate (CID 3312086) is methyl 5-benzoyl-4-(furan-2-yl)-4,5-dihydro-1H-pyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-benzoyl-4-(furan-2-yl)-4,5-dihydro-1H-pyrazole-3-carboxylate?
The canonical SMILES for methyl 5-benzoyl-4-(furan-2-yl)-4,5-dihydro-1H-pyrazole-3-carboxylate is COC(=O)C1=NNC(C(=O)c2ccccc2)C1c1ccco1.
What is the InChIKey of methyl 5-benzoyl-4-(furan-2-yl)-4,5-dihydro-1H-pyrazole-3-carboxylate?
The InChIKey is JMMSWFKROYZEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4/c1-21-16(20)14-12(11-8-5-9-22-11)13(17-18-14)15(19)10-6-3-2-4-7-10/h2-9,12-13,17H,1H3.
What are the key properties of methyl 5-benzoyl-4-(furan-2-yl)-4,5-dihydro-1H-pyrazole-3-carboxylate?
methyl 5-benzoyl-4-(furan-2-yl)-4,5-dihydro-1H-pyrazole-3-carboxylate has a molecular weight of 298.30 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-benzoyl-4-(furan-2-yl)-4,5-dihydro-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 3312086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).