methyl 1-[(4-bromophenyl)methyl]pyrazole-4-carboxylate

C12H11BrN2O2 — CID 154827636

IUPACmethyl 1-[(4-bromophenyl)methyl]pyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(Cc2ccc(Br)cc2)c1
InChIInChI=1S/C12H11BrN2O2/c1-17-12(16)10-6-14-15(8-10)7-9-2-4-11(13)5-3-9/h2-6,8H,7H2,1H3
InChIKeyNPDFNJCSOSEOTA-UHFFFAOYSA-N
MW295.14 g/mol
LogP2.48
Rot. Bonds3

About methyl 1-[(4-bromophenyl)methyl]pyrazole-4-carboxylate

methyl 1-[(4-bromophenyl)methyl]pyrazole-4-carboxylate (PubChem CID 154827636) has the molecular formula C12H11BrN2O2 and a molecular weight of 295.14 g/mol. Its IUPAC name is methyl 1-[(4-bromophenyl)methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-bromophenyl)methyl]pyrazole-4-carboxylate
PubChem CID154827636
Molecular FormulaC12H11BrN2O2
Molecular Weight295.14 g/mol
Exact Mass294.00
IUPAC Namemethyl 1-[(4-bromophenyl)methyl]pyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(Cc2ccc(Br)cc2)c1
InChIInChI=1S/C12H11BrN2O2/c1-17-12(16)10-6-14-15(8-10)7-9-2-4-11(13)5-3-9/h2-6,8H,7H2,1H3
InChIKeyNPDFNJCSOSEOTA-UHFFFAOYSA-N
XLogP2.48
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.14
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[4-(ethylcarbamoyl)pyrazol-1-yl]methyl]benzoate
CID 69189191
methyl 4-[[4-(2-hydroxyethyl)pyrazol-1-yl]methyl]benzoate
CID 75512238
methyl 4-[[4-[(4-bromopyrazol-1-yl)methyl]benzoyl]carbamothioylamino]benzoate
CID 5016743
methyl 4-[[4-(cyanomethyl)pyrazol-1-yl]methyl]benzoate
CID 170886303
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3,5-dimethoxybenzamide
CID 19403933
1-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethanone
CID 83894143
4-[(4-ethoxycarbonylpyrazol-1-yl)methyl]benzoic acid
CID 58081217
methyl 5-[(4-bromopyrazol-1-yl)methyl]furan-2-carboxylate
CID 920228
3-[4-[[1-[(4-bromophenyl)methyl]pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471227
methyl 6-[(1-benzylpyrazole-4-carbonyl)amino]pyridine-3-carboxylate
CID 156583770
methyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzoate
CID 122359980
1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-N-methylmethanamine
CID 62730298

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4-bromophenyl)methyl]pyrazole-4-carboxylate?
The IUPAC name of methyl 1-[(4-bromophenyl)methyl]pyrazole-4-carboxylate (CID 154827636) is methyl 1-[(4-bromophenyl)methyl]pyrazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(4-bromophenyl)methyl]pyrazole-4-carboxylate?
The canonical SMILES for methyl 1-[(4-bromophenyl)methyl]pyrazole-4-carboxylate is COC(=O)c1cnn(Cc2ccc(Br)cc2)c1.
What is the InChIKey of methyl 1-[(4-bromophenyl)methyl]pyrazole-4-carboxylate?
The InChIKey is NPDFNJCSOSEOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O2/c1-17-12(16)10-6-14-15(8-10)7-9-2-4-11(13)5-3-9/h2-6,8H,7H2,1H3.
What are the key properties of methyl 1-[(4-bromophenyl)methyl]pyrazole-4-carboxylate?
methyl 1-[(4-bromophenyl)methyl]pyrazole-4-carboxylate has a molecular weight of 295.14 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4-bromophenyl)methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 154827636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).