methyl 1-benzoyl-5-hydroxy-5-propan-2-yl-4H-pyrazole-3-carboxylate

C15H18N2O4 — CID 3114077

IUPACmethyl 1-benzoyl-5-hydroxy-5-propan-2-yl-4H-pyrazole-3-carboxylate
SMILESCOC(=O)C1=NN(C(=O)c2ccccc2)C(O)(C(C)C)C1
InChIInChI=1S/C15H18N2O4/c1-10(2)15(20)9-12(14(19)21-3)16-17(15)13(18)11-7-5-4-6-8-11/h4-8,10,20H,9H2,1-3H3
InChIKeyQFOFTCBSUWZUCW-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.41
Rot. Bonds3

About methyl 1-benzoyl-5-hydroxy-5-propan-2-yl-4H-pyrazole-3-carboxylate

methyl 1-benzoyl-5-hydroxy-5-propan-2-yl-4H-pyrazole-3-carboxylate (PubChem CID 3114077) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is methyl 1-benzoyl-5-hydroxy-5-propan-2-yl-4H-pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzoyl-5-hydroxy-5-propan-2-yl-4H-pyrazole-3-carboxylate
PubChem CID3114077
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Namemethyl 1-benzoyl-5-hydroxy-5-propan-2-yl-4H-pyrazole-3-carboxylate
SMILESCOC(=O)C1=NN(C(=O)c2ccccc2)C(O)(C(C)C)C1
InChIInChI=1S/C15H18N2O4/c1-10(2)15(20)9-12(14(19)21-3)16-17(15)13(18)11-7-5-4-6-8-11/h4-8,10,20H,9H2,1-3H3
InChIKeyQFOFTCBSUWZUCW-UHFFFAOYSA-N
XLogP1.41
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-benzoyl-5-hydroxy-5-propan-2-yl-4H-pyrazole-3-carboxylate?
The IUPAC name of methyl 1-benzoyl-5-hydroxy-5-propan-2-yl-4H-pyrazole-3-carboxylate (CID 3114077) is methyl 1-benzoyl-5-hydroxy-5-propan-2-yl-4H-pyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-benzoyl-5-hydroxy-5-propan-2-yl-4H-pyrazole-3-carboxylate?
The canonical SMILES for methyl 1-benzoyl-5-hydroxy-5-propan-2-yl-4H-pyrazole-3-carboxylate is COC(=O)C1=NN(C(=O)c2ccccc2)C(O)(C(C)C)C1.
What is the InChIKey of methyl 1-benzoyl-5-hydroxy-5-propan-2-yl-4H-pyrazole-3-carboxylate?
The InChIKey is QFOFTCBSUWZUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-10(2)15(20)9-12(14(19)21-3)16-17(15)13(18)11-7-5-4-6-8-11/h4-8,10,20H,9H2,1-3H3.
What are the key properties of methyl 1-benzoyl-5-hydroxy-5-propan-2-yl-4H-pyrazole-3-carboxylate?
methyl 1-benzoyl-5-hydroxy-5-propan-2-yl-4H-pyrazole-3-carboxylate has a molecular weight of 290.32 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzoyl-5-hydroxy-5-propan-2-yl-4H-pyrazole-3-carboxylate is sourced from PubChem (CID 3114077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).