methyl 2-(4-chlorobenzoyl)-3-hydroxy-5-propan-2-yl-4H-pyrazole-3-carboxylate

C15H17ClN2O4 — CID 3886109

IUPACmethyl 2-(4-chlorobenzoyl)-3-hydroxy-5-propan-2-yl-4H-pyrazole-3-carboxylate
SMILESCOC(=O)C1(O)CC(C(C)C)=NN1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H17ClN2O4/c1-9(2)12-8-15(21,14(20)22-3)18(17-12)13(19)10-4-6-11(16)7-5-10/h4-7,9,21H,8H2,1-3H3
InChIKeyUQLPJCJMLCXHQP-UHFFFAOYSA-N
MW324.76 g/mol
LogP2.06
Rot. Bonds3

About methyl 2-(4-chlorobenzoyl)-3-hydroxy-5-propan-2-yl-4H-pyrazole-3-carboxylate

methyl 2-(4-chlorobenzoyl)-3-hydroxy-5-propan-2-yl-4H-pyrazole-3-carboxylate (PubChem CID 3886109) has the molecular formula C15H17ClN2O4 and a molecular weight of 324.76 g/mol. Its IUPAC name is methyl 2-(4-chlorobenzoyl)-3-hydroxy-5-propan-2-yl-4H-pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-chlorobenzoyl)-3-hydroxy-5-propan-2-yl-4H-pyrazole-3-carboxylate
PubChem CID3886109
Molecular FormulaC15H17ClN2O4
Molecular Weight324.76 g/mol
Exact Mass324.09
IUPAC Namemethyl 2-(4-chlorobenzoyl)-3-hydroxy-5-propan-2-yl-4H-pyrazole-3-carboxylate
SMILESCOC(=O)C1(O)CC(C(C)C)=NN1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H17ClN2O4/c1-9(2)12-8-15(21,14(20)22-3)18(17-12)13(19)10-4-6-11(16)7-5-10/h4-7,9,21H,8H2,1-3H3
InChIKeyUQLPJCJMLCXHQP-UHFFFAOYSA-N
XLogP2.06
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.76
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chlorobenzoyl)-3-hydroxy-5-propan-2-yl-4H-pyrazole-3-carboxylate?
The IUPAC name of methyl 2-(4-chlorobenzoyl)-3-hydroxy-5-propan-2-yl-4H-pyrazole-3-carboxylate (CID 3886109) is methyl 2-(4-chlorobenzoyl)-3-hydroxy-5-propan-2-yl-4H-pyrazole-3-carboxylate.
What is the SMILES notation for methyl 2-(4-chlorobenzoyl)-3-hydroxy-5-propan-2-yl-4H-pyrazole-3-carboxylate?
The canonical SMILES for methyl 2-(4-chlorobenzoyl)-3-hydroxy-5-propan-2-yl-4H-pyrazole-3-carboxylate is COC(=O)C1(O)CC(C(C)C)=NN1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-(4-chlorobenzoyl)-3-hydroxy-5-propan-2-yl-4H-pyrazole-3-carboxylate?
The InChIKey is UQLPJCJMLCXHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O4/c1-9(2)12-8-15(21,14(20)22-3)18(17-12)13(19)10-4-6-11(16)7-5-10/h4-7,9,21H,8H2,1-3H3.
What are the key properties of methyl 2-(4-chlorobenzoyl)-3-hydroxy-5-propan-2-yl-4H-pyrazole-3-carboxylate?
methyl 2-(4-chlorobenzoyl)-3-hydroxy-5-propan-2-yl-4H-pyrazole-3-carboxylate has a molecular weight of 324.76 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chlorobenzoyl)-3-hydroxy-5-propan-2-yl-4H-pyrazole-3-carboxylate is sourced from PubChem (CID 3886109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).