methyl N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]carbamate

C12H11BrFN3O2 — CID 1246021

IUPACmethyl N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]carbamate
SMILESCOC(=O)Nc1nn(Cc2ccccc2F)cc1Br
InChIInChI=1S/C12H11BrFN3O2/c1-19-12(18)15-11-9(13)7-17(16-11)6-8-4-2-3-5-10(8)14/h2-5,7H,6H2,1H3,(H,15,16,18)
InChIKeyIWMPATQUQMKUMG-UHFFFAOYSA-N
MW328.14 g/mol
LogP3.01
Rot. Bonds3

About methyl N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]carbamate

methyl N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]carbamate (PubChem CID 1246021) has the molecular formula C12H11BrFN3O2 and a molecular weight of 328.14 g/mol. Its IUPAC name is methyl N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]carbamate
PubChem CID1246021
Molecular FormulaC12H11BrFN3O2
Molecular Weight328.14 g/mol
Exact Mass327.00
IUPAC Namemethyl N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]carbamate
SMILESCOC(=O)Nc1nn(Cc2ccccc2F)cc1Br
InChIInChI=1S/C12H11BrFN3O2/c1-19-12(18)15-11-9(13)7-17(16-11)6-8-4-2-3-5-10(8)14/h2-5,7H,6H2,1H3,(H,15,16,18)
InChIKeyIWMPATQUQMKUMG-UHFFFAOYSA-N
XLogP3.01
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.14
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[(2,5-difluorophenyl)methyl]-4-methylpyrazol-3-yl]acetamide
CID 95045828
1-(4-fluorobenzyl)-4-methyl-1H-pyrazol-3-amine
CID 45602184
{4-Bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl}(methylsulfonyl)amine
CID 22206597
1-(3,4-difluorobenzyl)-4-methyl-1H-pyrazol-3-amine
CID 45602190
1-[1-[(2,5-Difluorophenyl)methyl]-4-methylpyrazol-5-yl]-3-ethylurea
CID 53560237
4-bromo-1-(4-methylbenzyl)-1H-pyrazol-3-amine
CID 4715088
4-bromo-1-(2-phenylethyl)-1H-pyrazol-3-amine
CID 61176750
4-bromo-1-(2-fluorobenzyl)-1H-pyrazol-3-amine
CID 7022267
4-bromo-1-(4-fluorobenzyl)-1H-pyrazol-3-amine
CID 7022270
N-[2-[(2-fluorophenyl)methyl]pyrazol-3-yl]acetamide
CID 97204186
N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19285272
N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19286087

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]carbamate?
The IUPAC name of methyl N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]carbamate (CID 1246021) is methyl N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]carbamate.
What is the SMILES notation for methyl N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]carbamate?
The canonical SMILES for methyl N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]carbamate is COC(=O)Nc1nn(Cc2ccccc2F)cc1Br.
What is the InChIKey of methyl N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]carbamate?
The InChIKey is IWMPATQUQMKUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFN3O2/c1-19-12(18)15-11-9(13)7-17(16-11)6-8-4-2-3-5-10(8)14/h2-5,7H,6H2,1H3,(H,15,16,18).
What are the key properties of methyl N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]carbamate?
methyl N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]carbamate has a molecular weight of 328.14 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]carbamate is sourced from PubChem (CID 1246021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).