N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-1-chloro-2-phenylpropan-2-amine

C16H21BrClN3 — CID 105059423

IUPACN-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-1-chloro-2-phenylpropan-2-amine
SMILESCCc1nn(C)c(CNC(C)(CCl)c2ccccc2)c1Br
InChIInChI=1S/C16H21BrClN3/c1-4-13-15(17)14(21(3)20-13)10-19-16(2,11-18)12-8-6-5-7-9-12/h5-9,19H,4,10-11H2,1-3H3
InChIKeyDYBNAOSGMSBEAY-UHFFFAOYSA-N
MW370.72 g/mol
LogP3.99
Rot. Bonds6

About N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-1-chloro-2-phenylpropan-2-amine

N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-1-chloro-2-phenylpropan-2-amine (PubChem CID 105059423) has the molecular formula C16H21BrClN3 and a molecular weight of 370.72 g/mol. Its IUPAC name is N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-1-chloro-2-phenylpropan-2-amine.

Molecular Properties

Compound NameN-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-1-chloro-2-phenylpropan-2-amine
PubChem CID105059423
Molecular FormulaC16H21BrClN3
Molecular Weight370.72 g/mol
Exact Mass369.06
IUPAC NameN-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-1-chloro-2-phenylpropan-2-amine
SMILESCCc1nn(C)c(CNC(C)(CCl)c2ccccc2)c1Br
InChIInChI=1S/C16H21BrClN3/c1-4-13-15(17)14(21(3)20-13)10-19-16(2,11-18)12-8-6-5-7-9-12/h5-9,19H,4,10-11H2,1-3H3
InChIKeyDYBNAOSGMSBEAY-UHFFFAOYSA-N
XLogP3.99
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.72
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-chloroaniline
CID 103478941
2-[[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylamino]methyl]phenol
CID 114331951
4-bromo-5-(3-chloro-2,2-dimethylpropyl)-3-ethyl-1-methylpyrazole
CID 66058486
4-bromo-5-[2-(chloromethyl)-2-methylbutyl]-3-ethyl-1-methylpyrazole
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4-bromo-5-(bromomethyl)-3-ethyl-1-methylpyrazole
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N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-methoxy-2-methylpropan-1-amine
CID 104760409
N-(1-chloro-2-phenylpropan-2-yl)-3-ethyl-1-methylpyrazole-4-carboxamide
CID 102811397
N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-5-chloro-2,2-dimethylpentan-1-amine
CID 106141108
1-chloro-N-[(2,6-dimethylphenyl)methyl]-2-phenylpropan-2-amine
CID 105059436
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-3-methoxyaniline
CID 107621471
4-bromo-5-[2-(chloromethyl)-2-methylbut-3-enyl]-3-ethyl-1-methylpyrazole
CID 102642045

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-1-chloro-2-phenylpropan-2-amine?
The IUPAC name of N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-1-chloro-2-phenylpropan-2-amine (CID 105059423) is N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-1-chloro-2-phenylpropan-2-amine.
What is the SMILES notation for N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-1-chloro-2-phenylpropan-2-amine?
The canonical SMILES for N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-1-chloro-2-phenylpropan-2-amine is CCc1nn(C)c(CNC(C)(CCl)c2ccccc2)c1Br.
What is the InChIKey of N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-1-chloro-2-phenylpropan-2-amine?
The InChIKey is DYBNAOSGMSBEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrClN3/c1-4-13-15(17)14(21(3)20-13)10-19-16(2,11-18)12-8-6-5-7-9-12/h5-9,19H,4,10-11H2,1-3H3.
What are the key properties of N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-1-chloro-2-phenylpropan-2-amine?
N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-1-chloro-2-phenylpropan-2-amine has a molecular weight of 370.72 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-1-chloro-2-phenylpropan-2-amine is sourced from PubChem (CID 105059423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).