methyl 4-[(4-bromo-1-methylpyrazol-5-yl)methylcarbamoyl]benzoate

C14H14BrN3O3 — CID 19296541

IUPACmethyl 4-[(4-bromo-1-methylpyrazol-5-yl)methylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NCc2c(Br)cnn2C)cc1
InChIInChI=1S/C14H14BrN3O3/c1-18-12(11(15)7-17-18)8-16-13(19)9-3-5-10(6-4-9)14(20)21-2/h3-7H,8H2,1-2H3,(H,16,19)
InChIKeyUFTQCIZPYCYFLL-UHFFFAOYSA-N
MW352.19 g/mol
LogP1.90
Rot. Bonds4

About methyl 4-[(4-bromo-1-methylpyrazol-5-yl)methylcarbamoyl]benzoate

methyl 4-[(4-bromo-1-methylpyrazol-5-yl)methylcarbamoyl]benzoate (PubChem CID 19296541) has the molecular formula C14H14BrN3O3 and a molecular weight of 352.19 g/mol. Its IUPAC name is methyl 4-[(4-bromo-1-methylpyrazol-5-yl)methylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-bromo-1-methylpyrazol-5-yl)methylcarbamoyl]benzoate
PubChem CID19296541
Molecular FormulaC14H14BrN3O3
Molecular Weight352.19 g/mol
Exact Mass351.02
IUPAC Namemethyl 4-[(4-bromo-1-methylpyrazol-5-yl)methylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NCc2c(Br)cnn2C)cc1
InChIInChI=1S/C14H14BrN3O3/c1-18-12(11(15)7-17-18)8-16-13(19)9-3-5-10(6-4-9)14(20)21-2/h3-7H,8H2,1-2H3,(H,16,19)
InChIKeyUFTQCIZPYCYFLL-UHFFFAOYSA-N
XLogP1.90
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.19
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3,5-dimethoxybenzamide
CID 19296461
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-[(4-methoxyphenoxy)methyl]benzamide
CID 19296435
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 19294800
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(difluoromethoxy)benzamide
CID 19296446
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]propanamide
CID 19296614
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[(4-chlorophenoxy)methyl]-4-methoxybenzamide
CID 19296430
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]cyclopropanecarboxamide
CID 19294775
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-4-phenylbenzamide
CID 19323151
3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[(4-bromo-1-methylpyrazol-5-yl)methyl]benzamide
CID 19296466
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-[(4-bromophenoxy)methyl]pyrazole-3-carboxamide
CID 19296548
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-5-[(2-methylphenoxy)methyl]furan-2-carboxamide
CID 19296501
methyl 4-[[5-(furan-2-ylmethylcarbamoyl)-1-methylpyrazol-4-yl]carbamoyl]benzoate
CID 19398212

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-bromo-1-methylpyrazol-5-yl)methylcarbamoyl]benzoate?
The IUPAC name of methyl 4-[(4-bromo-1-methylpyrazol-5-yl)methylcarbamoyl]benzoate (CID 19296541) is methyl 4-[(4-bromo-1-methylpyrazol-5-yl)methylcarbamoyl]benzoate.
What is the SMILES notation for methyl 4-[(4-bromo-1-methylpyrazol-5-yl)methylcarbamoyl]benzoate?
The canonical SMILES for methyl 4-[(4-bromo-1-methylpyrazol-5-yl)methylcarbamoyl]benzoate is COC(=O)c1ccc(C(=O)NCc2c(Br)cnn2C)cc1.
What is the InChIKey of methyl 4-[(4-bromo-1-methylpyrazol-5-yl)methylcarbamoyl]benzoate?
The InChIKey is UFTQCIZPYCYFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O3/c1-18-12(11(15)7-17-18)8-16-13(19)9-3-5-10(6-4-9)14(20)21-2/h3-7H,8H2,1-2H3,(H,16,19).
What are the key properties of methyl 4-[(4-bromo-1-methylpyrazol-5-yl)methylcarbamoyl]benzoate?
methyl 4-[(4-bromo-1-methylpyrazol-5-yl)methylcarbamoyl]benzoate has a molecular weight of 352.19 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-bromo-1-methylpyrazol-5-yl)methylcarbamoyl]benzoate is sourced from PubChem (CID 19296541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).