N-[[4-(bromomethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide

C12H12BrN3O — CID 107233872

IUPACN-[[4-(bromomethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide
SMILESO=C(NCc1ccc(CBr)cc1)c1cn[nH]c1
InChIInChI=1S/C12H12BrN3O/c13-5-9-1-3-10(4-2-9)6-14-12(17)11-7-15-16-8-11/h1-4,7-8H,5-6H2,(H,14,17)(H,15,16)
InChIKeyXIXXSBVBFJUIHC-UHFFFAOYSA-N
MW294.15 g/mol
LogP2.23
Rot. Bonds4

About N-[[4-(bromomethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide

N-[[4-(bromomethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide (PubChem CID 107233872) has the molecular formula C12H12BrN3O and a molecular weight of 294.15 g/mol. Its IUPAC name is N-[[4-(bromomethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(bromomethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide
PubChem CID107233872
Molecular FormulaC12H12BrN3O
Molecular Weight294.15 g/mol
Exact Mass293.02
IUPAC NameN-[[4-(bromomethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide
SMILESO=C(NCc1ccc(CBr)cc1)c1cn[nH]c1
InChIInChI=1S/C12H12BrN3O/c13-5-9-1-3-10(4-2-9)6-14-12(17)11-7-15-16-8-11/h1-4,7-8H,5-6H2,(H,14,17)(H,15,16)
InChIKeyXIXXSBVBFJUIHC-UHFFFAOYSA-N
XLogP2.23
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.15
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-[(1H-pyrazole-4-carbonylamino)methyl]benzenesulfonyl chloride
CID 55179604
N-[[4-(dimethylamino)phenyl]methyl]-1H-pyrazole-4-carboxamide
CID 60787483
N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide
CID 122157149
N-[[4-(bromomethyl)phenyl]methyl]pyridine-4-carboxamide
CID 107233792
[2-methyl-4-[4-[(1H-pyrazole-4-carbonylamino)methyl]phenyl]butan-2-yl] carbamate
CID 174936365
N-(1H-pyrazol-5-ylmethyl)-1H-pyrazole-4-carboxamide
CID 60975279
N-(1H-pyrazol-4-ylmethyl)pyridine-4-carboxamide
CID 60755457
4-methyl-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 60736168
N-[[4-(bromomethyl)phenyl]methyl]-5-fluoropyridine-2-carboxamide
CID 107233891
4-carbamothioyl-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 54982080
4-butyl-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 60735788
N-[[1-(bromomethyl)cyclohexyl]methyl]-1H-pyrazole-4-carboxamide
CID 103969790

Frequently Asked Questions

What is the IUPAC name of N-[[4-(bromomethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[[4-(bromomethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide (CID 107233872) is N-[[4-(bromomethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[[4-(bromomethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[[4-(bromomethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide is O=C(NCc1ccc(CBr)cc1)c1cn[nH]c1.
What is the InChIKey of N-[[4-(bromomethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide?
The InChIKey is XIXXSBVBFJUIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O/c13-5-9-1-3-10(4-2-9)6-14-12(17)11-7-15-16-8-11/h1-4,7-8H,5-6H2,(H,14,17)(H,15,16).
What are the key properties of N-[[4-(bromomethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide?
N-[[4-(bromomethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide has a molecular weight of 294.15 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(bromomethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 107233872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).