2-[[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylamino]methyl]phenol

C14H18BrN3O — CID 114331951

IUPAC2-[[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylamino]methyl]phenol
SMILESCCc1nn(C)c(CNCc2ccccc2O)c1Br
InChIInChI=1S/C14H18BrN3O/c1-3-11-14(15)12(18(2)17-11)9-16-8-10-6-4-5-7-13(10)19/h4-7,16,19H,3,8-9H2,1-2H3
InChIKeyUGCLPCLHIZJEAP-UHFFFAOYSA-N
MW324.22 g/mol
LogP2.74
Rot. Bonds5

About 2-[[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylamino]methyl]phenol

2-[[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylamino]methyl]phenol (PubChem CID 114331951) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is 2-[[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylamino]methyl]phenol.

Molecular Properties

Compound Name2-[[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylamino]methyl]phenol
PubChem CID114331951
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC Name2-[[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylamino]methyl]phenol
SMILESCCc1nn(C)c(CNCc2ccccc2O)c1Br
InChIInChI=1S/C14H18BrN3O/c1-3-11-14(15)12(18(2)17-11)9-16-8-10-6-4-5-7-13(10)19/h4-7,16,19H,3,8-9H2,1-2H3
InChIKeyUGCLPCLHIZJEAP-UHFFFAOYSA-N
XLogP2.74
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-1-(1,2-oxazol-3-yl)methanamine
CID 81169910
N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]octan-1-amine
CID 115567685
5-bromo-N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pentan-1-amine
CID 107320285
[1-[[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylamino]methyl]cyclopropyl]methanol
CID 113313219
N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-1-chloro-2-phenylpropan-2-amine
CID 105059423
4-bromo-5-(bromomethyl)-3-ethyl-1-methylpyrazole
CID 81223578
N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-6-iodohexan-1-amine
CID 114008204
N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-methoxy-2-methylpropan-1-amine
CID 104760409
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-(2-fluorophenyl)-2-methylpropan-2-amine
CID 114833608
2-bromo-N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-chloroaniline
CID 103478941
N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-ethoxy-2-methylpropan-1-amine
CID 114941895
N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-chloro-2-methylbutan-1-amine
CID 66089457

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylamino]methyl]phenol?
The IUPAC name of 2-[[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylamino]methyl]phenol (CID 114331951) is 2-[[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylamino]methyl]phenol.
What is the SMILES notation for 2-[[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylamino]methyl]phenol?
The canonical SMILES for 2-[[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylamino]methyl]phenol is CCc1nn(C)c(CNCc2ccccc2O)c1Br.
What is the InChIKey of 2-[[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylamino]methyl]phenol?
The InChIKey is UGCLPCLHIZJEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O/c1-3-11-14(15)12(18(2)17-11)9-16-8-10-6-4-5-7-13(10)19/h4-7,16,19H,3,8-9H2,1-2H3.
What are the key properties of 2-[[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylamino]methyl]phenol?
2-[[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylamino]methyl]phenol has a molecular weight of 324.22 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylamino]methyl]phenol is sourced from PubChem (CID 114331951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).