3-bromo-5-[(1-ethylpyrazol-4-yl)methyl-methylcarbamoyl]benzoic acid

C15H16BrN3O3 — CID 136544031

IUPAC3-bromo-5-[(1-ethylpyrazol-4-yl)methyl-methylcarbamoyl]benzoic acid
SMILESCCn1cc(CN(C)C(=O)c2cc(Br)cc(C(=O)O)c2)cn1
InChIInChI=1S/C15H16BrN3O3/c1-3-19-9-10(7-17-19)8-18(2)14(20)11-4-12(15(21)22)6-13(16)5-11/h4-7,9H,3,8H2,1-2H3,(H,21,22)
InChIKeyVRSGRSFOZYGTPN-UHFFFAOYSA-N
MW366.22 g/mol
LogP2.64
Rot. Bonds5

About 3-bromo-5-[(1-ethylpyrazol-4-yl)methyl-methylcarbamoyl]benzoic acid

3-bromo-5-[(1-ethylpyrazol-4-yl)methyl-methylcarbamoyl]benzoic acid (PubChem CID 136544031) has the molecular formula C15H16BrN3O3 and a molecular weight of 366.22 g/mol. Its IUPAC name is 3-bromo-5-[(1-ethylpyrazol-4-yl)methyl-methylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-5-[(1-ethylpyrazol-4-yl)methyl-methylcarbamoyl]benzoic acid
PubChem CID136544031
Molecular FormulaC15H16BrN3O3
Molecular Weight366.22 g/mol
Exact Mass365.04
IUPAC Name3-bromo-5-[(1-ethylpyrazol-4-yl)methyl-methylcarbamoyl]benzoic acid
SMILESCCn1cc(CN(C)C(=O)c2cc(Br)cc(C(=O)O)c2)cn1
InChIInChI=1S/C15H16BrN3O3/c1-3-19-9-10(7-17-19)8-18(2)14(20)11-4-12(15(21)22)6-13(16)5-11/h4-7,9H,3,8H2,1-2H3,(H,21,22)
InChIKeyVRSGRSFOZYGTPN-UHFFFAOYSA-N
XLogP2.64
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.22
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-diethoxy-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylbenzamide
CID 39891647
4-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]benzoic acid
CID 62126061
2-chloro-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylacetamide
CID 19619348
4-bromo-N-[(1-ethylpyrazol-4-yl)methyl]-N,1,5-trimethylpyrazole-3-carboxamide
CID 17020519
N-[(1-ethylpyrazol-4-yl)methyl]-N,2-dimethylpyrazole-3-carboxamide
CID 19575699
N-[(1-ethylpyrazol-4-yl)methyl]-N-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
CID 139000916
N-[(1-ethylpyrazol-4-yl)methyl]-N-methyl-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 19515538
1-(3-bromo-5-chlorophenyl)-2-(1-ethylpyrazol-4-yl)ethanone
CID 107944320
1-(3-bromophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylmethanamine
CID 22194310
3,5-dichloro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 31843005
3,5-diamino-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 61139345
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylacetamide
CID 4770398

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(1-ethylpyrazol-4-yl)methyl-methylcarbamoyl]benzoic acid?
The IUPAC name of 3-bromo-5-[(1-ethylpyrazol-4-yl)methyl-methylcarbamoyl]benzoic acid (CID 136544031) is 3-bromo-5-[(1-ethylpyrazol-4-yl)methyl-methylcarbamoyl]benzoic acid.
What is the SMILES notation for 3-bromo-5-[(1-ethylpyrazol-4-yl)methyl-methylcarbamoyl]benzoic acid?
The canonical SMILES for 3-bromo-5-[(1-ethylpyrazol-4-yl)methyl-methylcarbamoyl]benzoic acid is CCn1cc(CN(C)C(=O)c2cc(Br)cc(C(=O)O)c2)cn1.
What is the InChIKey of 3-bromo-5-[(1-ethylpyrazol-4-yl)methyl-methylcarbamoyl]benzoic acid?
The InChIKey is VRSGRSFOZYGTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O3/c1-3-19-9-10(7-17-19)8-18(2)14(20)11-4-12(15(21)22)6-13(16)5-11/h4-7,9H,3,8H2,1-2H3,(H,21,22).
What are the key properties of 3-bromo-5-[(1-ethylpyrazol-4-yl)methyl-methylcarbamoyl]benzoic acid?
3-bromo-5-[(1-ethylpyrazol-4-yl)methyl-methylcarbamoyl]benzoic acid has a molecular weight of 366.22 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(1-ethylpyrazol-4-yl)methyl-methylcarbamoyl]benzoic acid is sourced from PubChem (CID 136544031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).