methyl 3-benzoyl-4-phenyl-4,5-dihydro-1H-pyrazole-5-carboxylate

C18H16N2O3 — CID 2884495

IUPACmethyl 3-benzoyl-4-phenyl-4,5-dihydro-1H-pyrazole-5-carboxylate
SMILESCOC(=O)C1NN=C(C(=O)c2ccccc2)C1c1ccccc1
InChIInChI=1S/C18H16N2O3/c1-23-18(22)16-14(12-8-4-2-5-9-12)15(19-20-16)17(21)13-10-6-3-7-11-13/h2-11,14,16,20H,1H3
InChIKeyMKTBYSGQVNKKDE-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.15
Rot. Bonds4

About methyl 3-benzoyl-4-phenyl-4,5-dihydro-1H-pyrazole-5-carboxylate

methyl 3-benzoyl-4-phenyl-4,5-dihydro-1H-pyrazole-5-carboxylate (PubChem CID 2884495) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is methyl 3-benzoyl-4-phenyl-4,5-dihydro-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-benzoyl-4-phenyl-4,5-dihydro-1H-pyrazole-5-carboxylate
PubChem CID2884495
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Namemethyl 3-benzoyl-4-phenyl-4,5-dihydro-1H-pyrazole-5-carboxylate
SMILESCOC(=O)C1NN=C(C(=O)c2ccccc2)C1c1ccccc1
InChIInChI=1S/C18H16N2O3/c1-23-18(22)16-14(12-8-4-2-5-9-12)15(19-20-16)17(21)13-10-6-3-7-11-13/h2-11,14,16,20H,1H3
InChIKeyMKTBYSGQVNKKDE-UHFFFAOYSA-N
XLogP2.15
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-benzoyl-4-phenyl-4,5-dihydro-1H-pyrazole-5-carboxylate?
The IUPAC name of methyl 3-benzoyl-4-phenyl-4,5-dihydro-1H-pyrazole-5-carboxylate (CID 2884495) is methyl 3-benzoyl-4-phenyl-4,5-dihydro-1H-pyrazole-5-carboxylate.
What is the SMILES notation for methyl 3-benzoyl-4-phenyl-4,5-dihydro-1H-pyrazole-5-carboxylate?
The canonical SMILES for methyl 3-benzoyl-4-phenyl-4,5-dihydro-1H-pyrazole-5-carboxylate is COC(=O)C1NN=C(C(=O)c2ccccc2)C1c1ccccc1.
What is the InChIKey of methyl 3-benzoyl-4-phenyl-4,5-dihydro-1H-pyrazole-5-carboxylate?
The InChIKey is MKTBYSGQVNKKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-23-18(22)16-14(12-8-4-2-5-9-12)15(19-20-16)17(21)13-10-6-3-7-11-13/h2-11,14,16,20H,1H3.
What are the key properties of methyl 3-benzoyl-4-phenyl-4,5-dihydro-1H-pyrazole-5-carboxylate?
methyl 3-benzoyl-4-phenyl-4,5-dihydro-1H-pyrazole-5-carboxylate has a molecular weight of 308.34 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzoyl-4-phenyl-4,5-dihydro-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 2884495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).