2-bromo-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-N-methylpropan-1-amine

C10H17BrClN3 — CID 80667336

IUPAC2-bromo-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-N-methylpropan-1-amine
SMILESCc1nn(C)c(CN(C)CC(C)Br)c1Cl
InChIInChI=1S/C10H17BrClN3/c1-7(11)5-14(3)6-9-10(12)8(2)13-15(9)4/h7H,5-6H2,1-4H3
InChIKeyPBVXDIKUTDESIY-UHFFFAOYSA-N
MW294.62 g/mol
LogP2.60
Rot. Bonds4

About 2-bromo-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-N-methylpropan-1-amine

2-bromo-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-N-methylpropan-1-amine (PubChem CID 80667336) has the molecular formula C10H17BrClN3 and a molecular weight of 294.62 g/mol. Its IUPAC name is 2-bromo-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name2-bromo-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-N-methylpropan-1-amine
PubChem CID80667336
Molecular FormulaC10H17BrClN3
Molecular Weight294.62 g/mol
Exact Mass293.03
IUPAC Name2-bromo-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-N-methylpropan-1-amine
SMILESCc1nn(C)c(CN(C)CC(C)Br)c1Cl
InChIInChI=1S/C10H17BrClN3/c1-7(11)5-14(3)6-9-10(12)8(2)13-15(9)4/h7H,5-6H2,1-4H3
InChIKeyPBVXDIKUTDESIY-UHFFFAOYSA-N
XLogP2.60
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.62
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-N',2,2-trimethylpropane-1,3-diamine
CID 79651963
2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-1,1-dimethylhydrazine
CID 83014675
1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-methylamino]propan-2-ol
CID 62334987
N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-1-cyclopropyl-N-methylethane-1,2-diamine
CID 116653157
5-[2-(bromomethyl)-3,3-dimethylbutyl]-4-chloro-1,3-dimethylpyrazole
CID 83141707
1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfonyl]butan-2-amine
CID 81194141
2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-propan-2-ylpropane-1,3-diol
CID 79449846
O-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]hydroxylamine
CID 79427033
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methoxybutan-2-amine
CID 79616317
4-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-N,1-N-dimethyl-3-N-propylbutane-1,3-diamine
CID 115346698
4-chloro-5-(3-chloro-2,2-dimethylpropyl)-1,3-dimethylpyrazole
CID 66060387
2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfonyl]-3-methylbutanoic acid
CID 105354692

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-N-methylpropan-1-amine?
The IUPAC name of 2-bromo-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-N-methylpropan-1-amine (CID 80667336) is 2-bromo-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-N-methylpropan-1-amine.
What is the SMILES notation for 2-bromo-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-N-methylpropan-1-amine?
The canonical SMILES for 2-bromo-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-N-methylpropan-1-amine is Cc1nn(C)c(CN(C)CC(C)Br)c1Cl.
What is the InChIKey of 2-bromo-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-N-methylpropan-1-amine?
The InChIKey is PBVXDIKUTDESIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrClN3/c1-7(11)5-14(3)6-9-10(12)8(2)13-15(9)4/h7H,5-6H2,1-4H3.
What are the key properties of 2-bromo-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-N-methylpropan-1-amine?
2-bromo-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-N-methylpropan-1-amine has a molecular weight of 294.62 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-N-methylpropan-1-amine is sourced from PubChem (CID 80667336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).