2-[1-[(2-bromo-5-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

C15H17BrN2O3 — CID 65322784

IUPAC2-[1-[(2-bromo-5-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCOc1ccc(Br)c(Cn2nc(C)c(CC(=O)O)c2C)c1
InChIInChI=1S/C15H17BrN2O3/c1-9-13(7-15(19)20)10(2)18(17-9)8-11-6-12(21-3)4-5-14(11)16/h4-6H,7-8H2,1-3H3,(H,19,20)
InChIKeyKIPFVLBMFKZAKJ-UHFFFAOYSA-N
MW353.22 g/mol
LogP2.95
Rot. Bonds5

About 2-[1-[(2-bromo-5-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

2-[1-[(2-bromo-5-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 65322784) has the molecular formula C15H17BrN2O3 and a molecular weight of 353.22 g/mol. Its IUPAC name is 2-[1-[(2-bromo-5-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2-bromo-5-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID65322784
Molecular FormulaC15H17BrN2O3
Molecular Weight353.22 g/mol
Exact Mass352.04
IUPAC Name2-[1-[(2-bromo-5-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCOc1ccc(Br)c(Cn2nc(C)c(CC(=O)O)c2C)c1
InChIInChI=1S/C15H17BrN2O3/c1-9-13(7-15(19)20)10(2)18(17-9)8-11-6-12(21-3)4-5-14(11)16/h4-6H,7-8H2,1-3H3,(H,19,20)
InChIKeyKIPFVLBMFKZAKJ-UHFFFAOYSA-N
XLogP2.95
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-bromo-5-methoxyphenyl)methyl]-4-(1-chloropropyl)-3,5-dimethylpyrazole
CID 65326882
1-[1-[(2-bromo-5-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-1-amine
CID 65327317
2-[1-[(5-formyl-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 23005855
[1-[(2-bromo-5-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine
CID 62728744
1-[(2-bromo-5-methoxyphenyl)methyl]imidazole-4-carboxylic acid
CID 106717011
1-[(2-bromo-5-methoxyphenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644679
1-(2-bromo-5-methoxyphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-2-ol
CID 105100011
[1-[(2-bromo-5-methoxyphenyl)methyl]-3,5-diethylpyrazol-4-yl]methanol
CID 82700758
2-[3,5-dimethyl-1-(thiophen-3-ylmethyl)pyrazol-4-yl]acetic acid
CID 61294642
3-[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]propanoic acid
CID 107460880
2-[1-[[4-[(4-bromo-2,5-dimethylbenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 58071801
2-[1-[[2-(4-fluorophenyl)sulfonyl-5-methoxyphenyl]methyl]-3-methyl-5-phenylpyrazol-4-yl]acetic acid
CID 71625585

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-bromo-5-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[(2-bromo-5-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (CID 65322784) is 2-[1-[(2-bromo-5-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[(2-bromo-5-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[(2-bromo-5-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is COc1ccc(Br)c(Cn2nc(C)c(CC(=O)O)c2C)c1.
What is the InChIKey of 2-[1-[(2-bromo-5-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is KIPFVLBMFKZAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O3/c1-9-13(7-15(19)20)10(2)18(17-9)8-11-6-12(21-3)4-5-14(11)16/h4-6H,7-8H2,1-3H3,(H,19,20).
What are the key properties of 2-[1-[(2-bromo-5-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-[(2-bromo-5-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 353.22 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-bromo-5-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 65322784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).