methyl (3S)-2-benzoyl-3-hydroxy-5-propyl-4H-pyrazole-3-carboxylate

C15H18N2O4 — CID 804576

IUPACmethyl (3S)-2-benzoyl-3-hydroxy-5-propyl-4H-pyrazole-3-carboxylate
SMILESCCCC1=NN(C(=O)c2ccccc2)[C@@](O)(C(=O)OC)C1
InChIInChI=1S/C15H18N2O4/c1-3-7-12-10-15(20,14(19)21-2)17(16-12)13(18)11-8-5-4-6-9-11/h4-6,8-9,20H,3,7,10H2,1-2H3/t15-/m0/s1
InChIKeyISJFEKSMGWDEGU-HNNXBMFYSA-N
MW290.32 g/mol
LogP1.55
Rot. Bonds4

About methyl (3S)-2-benzoyl-3-hydroxy-5-propyl-4H-pyrazole-3-carboxylate

methyl (3S)-2-benzoyl-3-hydroxy-5-propyl-4H-pyrazole-3-carboxylate (PubChem CID 804576) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is methyl (3S)-2-benzoyl-3-hydroxy-5-propyl-4H-pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-2-benzoyl-3-hydroxy-5-propyl-4H-pyrazole-3-carboxylate
PubChem CID804576
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Namemethyl (3S)-2-benzoyl-3-hydroxy-5-propyl-4H-pyrazole-3-carboxylate
SMILESCCCC1=NN(C(=O)c2ccccc2)[C@@](O)(C(=O)OC)C1
InChIInChI=1S/C15H18N2O4/c1-3-7-12-10-15(20,14(19)21-2)17(16-12)13(18)11-8-5-4-6-9-11/h4-6,8-9,20H,3,7,10H2,1-2H3/t15-/m0/s1
InChIKeyISJFEKSMGWDEGU-HNNXBMFYSA-N
XLogP1.55
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-benzoyl-3-hydroxy-5-propyl-4H-pyrazole-3-carboxylate
CID 3110644
methyl (3S)-2-(4-bromobenzoyl)-3-hydroxy-5-methyl-4H-pyrazole-3-carboxylate
CID 40534857
methyl 2-benzoyl-3-hydroxy-4,5,6,7-tetrahydro-3aH-indazole-3-carboxylate
CID 2884106
ethyl 2-(3-chlorobenzoyl)-5-ethyl-3-hydroxy-4H-pyrazole-3-carboxylate
CID 23962527
(4-fluorophenyl)-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 39347108
(3-hydroxyphenyl)-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 713974
(4-tert-butylphenyl)-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 1111733
(3,4-dimethoxyphenyl)-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 1079188
(3,4-dimethoxyphenyl)-[5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 3152029
ethyl (3R)-3-hydroxy-5-methyl-2-(3-methylbenzoyl)-4H-pyrazole-3-carboxylate
CID 695179
[5-hydroxy-3-pentyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone
CID 3129119
[(5S)-5-hydroxy-3-pentyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone
CID 7182298

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2-benzoyl-3-hydroxy-5-propyl-4H-pyrazole-3-carboxylate?
The IUPAC name of methyl (3S)-2-benzoyl-3-hydroxy-5-propyl-4H-pyrazole-3-carboxylate (CID 804576) is methyl (3S)-2-benzoyl-3-hydroxy-5-propyl-4H-pyrazole-3-carboxylate.
What is the SMILES notation for methyl (3S)-2-benzoyl-3-hydroxy-5-propyl-4H-pyrazole-3-carboxylate?
The canonical SMILES for methyl (3S)-2-benzoyl-3-hydroxy-5-propyl-4H-pyrazole-3-carboxylate is CCCC1=NN(C(=O)c2ccccc2)[C@@](O)(C(=O)OC)C1.
What is the InChIKey of methyl (3S)-2-benzoyl-3-hydroxy-5-propyl-4H-pyrazole-3-carboxylate?
The InChIKey is ISJFEKSMGWDEGU-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-3-7-12-10-15(20,14(19)21-2)17(16-12)13(18)11-8-5-4-6-9-11/h4-6,8-9,20H,3,7,10H2,1-2H3/t15-/m0/s1.
What are the key properties of methyl (3S)-2-benzoyl-3-hydroxy-5-propyl-4H-pyrazole-3-carboxylate?
methyl (3S)-2-benzoyl-3-hydroxy-5-propyl-4H-pyrazole-3-carboxylate has a molecular weight of 290.32 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-2-benzoyl-3-hydroxy-5-propyl-4H-pyrazole-3-carboxylate is sourced from PubChem (CID 804576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).