methyl 2-[1-(4-bromo-2-methylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate

C14H15BrN2O3 — CID 104508505

IUPACmethyl 2-[1-(4-bromo-2-methylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate
SMILESCOC(=O)CC1C(=O)N(c2ccc(Br)cc2C)N=C1C
InChIInChI=1S/C14H15BrN2O3/c1-8-6-10(15)4-5-12(8)17-14(19)11(9(2)16-17)7-13(18)20-3/h4-6,11H,7H2,1-3H3
InChIKeyXQWFADOFUNXJRX-UHFFFAOYSA-N
MW339.19 g/mol
LogP2.66
Rot. Bonds3

About methyl 2-[1-(4-bromo-2-methylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate

methyl 2-[1-(4-bromo-2-methylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate (PubChem CID 104508505) has the molecular formula C14H15BrN2O3 and a molecular weight of 339.19 g/mol. Its IUPAC name is methyl 2-[1-(4-bromo-2-methylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(4-bromo-2-methylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate
PubChem CID104508505
Molecular FormulaC14H15BrN2O3
Molecular Weight339.19 g/mol
Exact Mass338.03
IUPAC Namemethyl 2-[1-(4-bromo-2-methylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate
SMILESCOC(=O)CC1C(=O)N(c2ccc(Br)cc2C)N=C1C
InChIInChI=1S/C14H15BrN2O3/c1-8-6-10(15)4-5-12(8)17-14(19)11(9(2)16-17)7-13(18)20-3/h4-6,11H,7H2,1-3H3
InChIKeyXQWFADOFUNXJRX-UHFFFAOYSA-N
XLogP2.66
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[1-(3-bromophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate
CID 61381037
methyl 2-[1-[(4-bromophenyl)methyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate
CID 63276891
methyl 2-[1-(3-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate
CID 61381079
methyl 2-(3-methyl-5-oxo-1-propyl-4H-pyrazol-4-yl)acetate
CID 13092296
methyl 2-[1-[(4-chlorophenyl)methyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate
CID 63278598
ethyl 2-[(4S)-1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate
CID 98539628
4-(3-aminopropyl)-2-(2,4-dimethylphenyl)-5-methyl-4H-pyrazol-3-one
CID 63971655
2-(4-bromo-2-methylphenyl)-4,6-dihydro-3aH-thieno[3,4-c]pyrazol-3-one
CID 113420734
methyl 2-(7-bromo-5-methyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetate
CID 82184625
4-(aminomethyl)-2-(2-methoxyphenyl)-5-methyl-4H-pyrazol-3-one
CID 79219836
methyl 2-(6-bromo-1,2,3,4-tetrahydroquinolin-2-yl)acetate
CID 10401600
2-(2,4-difluorophenyl)-4-(2-hydroxyethyl)-5-methyl-4H-pyrazol-3-one
CID 116817689

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4-bromo-2-methylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate?
The IUPAC name of methyl 2-[1-(4-bromo-2-methylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate (CID 104508505) is methyl 2-[1-(4-bromo-2-methylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[1-(4-bromo-2-methylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate?
The canonical SMILES for methyl 2-[1-(4-bromo-2-methylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate is COC(=O)CC1C(=O)N(c2ccc(Br)cc2C)N=C1C.
What is the InChIKey of methyl 2-[1-(4-bromo-2-methylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate?
The InChIKey is XQWFADOFUNXJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O3/c1-8-6-10(15)4-5-12(8)17-14(19)11(9(2)16-17)7-13(18)20-3/h4-6,11H,7H2,1-3H3.
What are the key properties of methyl 2-[1-(4-bromo-2-methylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate?
methyl 2-[1-(4-bromo-2-methylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate has a molecular weight of 339.19 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(4-bromo-2-methylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate is sourced from PubChem (CID 104508505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).