N-[(2-bromophenyl)methyl]-4-(chloromethyl)-N,1,3-trimethylpyrazol-5-amine

C14H17BrClN3 — CID 61416100

IUPACN-[(2-bromophenyl)methyl]-4-(chloromethyl)-N,1,3-trimethylpyrazol-5-amine
SMILESCc1nn(C)c(N(C)Cc2ccccc2Br)c1CCl
InChIInChI=1S/C14H17BrClN3/c1-10-12(8-16)14(19(3)17-10)18(2)9-11-6-4-5-7-13(11)15/h4-7H,8-9H2,1-3H3
InChIKeyZWGRWVOSIPXWRI-UHFFFAOYSA-N
MW342.67 g/mol
LogP3.87
Rot. Bonds4

About N-[(2-bromophenyl)methyl]-4-(chloromethyl)-N,1,3-trimethylpyrazol-5-amine

N-[(2-bromophenyl)methyl]-4-(chloromethyl)-N,1,3-trimethylpyrazol-5-amine (PubChem CID 61416100) has the molecular formula C14H17BrClN3 and a molecular weight of 342.67 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-4-(chloromethyl)-N,1,3-trimethylpyrazol-5-amine.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-4-(chloromethyl)-N,1,3-trimethylpyrazol-5-amine
PubChem CID61416100
Molecular FormulaC14H17BrClN3
Molecular Weight342.67 g/mol
Exact Mass341.03
IUPAC NameN-[(2-bromophenyl)methyl]-4-(chloromethyl)-N,1,3-trimethylpyrazol-5-amine
SMILESCc1nn(C)c(N(C)Cc2ccccc2Br)c1CCl
InChIInChI=1S/C14H17BrClN3/c1-10-12(8-16)14(19(3)17-10)18(2)9-11-6-4-5-7-13(11)15/h4-7H,8-9H2,1-3H3
InChIKeyZWGRWVOSIPXWRI-UHFFFAOYSA-N
XLogP3.87
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.67
LogP ≤ 53.87
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

4-(2-aminoethyl)-N-[(2-chlorophenyl)methyl]-N,1,3-trimethylpyrazol-5-amine
CID 63785903
4-(chloromethyl)-N,1,3-trimethyl-N-[(1-methylimidazol-2-yl)methyl]pyrazol-5-amine
CID 63013984
N-[(2-bromophenyl)methyl]-N-methyl-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 30750044
3-[[[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-methylamino]methyl]benzonitrile
CID 62980819
4-(chloromethyl)-N,1,3-trimethyl-N-(1,3-thiazol-4-ylmethyl)pyrazol-5-amine
CID 55011827
N-[(2-methoxyphenyl)methyl]-N,1,3-trimethyl-4-(methylaminomethyl)pyrazol-5-amine
CID 61418169
4-(chloromethyl)-N-ethyl-1,3-dimethyl-N-(pyridin-4-ylmethyl)pyrazol-5-amine
CID 61449270
4-(2-aminoethyl)-N-benzyl-N,1,3-trimethylpyrazol-5-amine
CID 63784911
4-[(2-bromophenyl)methoxymethyl]-5-chloro-1,3-dimethylpyrazole
CID 82824380
1,3-dimethyl-5-[methyl-[(2-methylphenyl)methyl]amino]pyrazole-4-carbonitrile
CID 63753001
1,3-dimethyl-5-[methyl-[(2-methylphenyl)methyl]amino]pyrazole-4-carbaldehyde
CID 61411890
4-(chloromethyl)-N-ethyl-1,3-dimethyl-N-(thiophen-2-ylmethyl)pyrazol-5-amine
CID 61437184

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-4-(chloromethyl)-N,1,3-trimethylpyrazol-5-amine?
The IUPAC name of N-[(2-bromophenyl)methyl]-4-(chloromethyl)-N,1,3-trimethylpyrazol-5-amine (CID 61416100) is N-[(2-bromophenyl)methyl]-4-(chloromethyl)-N,1,3-trimethylpyrazol-5-amine.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-4-(chloromethyl)-N,1,3-trimethylpyrazol-5-amine?
The canonical SMILES for N-[(2-bromophenyl)methyl]-4-(chloromethyl)-N,1,3-trimethylpyrazol-5-amine is Cc1nn(C)c(N(C)Cc2ccccc2Br)c1CCl.
What is the InChIKey of N-[(2-bromophenyl)methyl]-4-(chloromethyl)-N,1,3-trimethylpyrazol-5-amine?
The InChIKey is ZWGRWVOSIPXWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClN3/c1-10-12(8-16)14(19(3)17-10)18(2)9-11-6-4-5-7-13(11)15/h4-7H,8-9H2,1-3H3.
What are the key properties of N-[(2-bromophenyl)methyl]-4-(chloromethyl)-N,1,3-trimethylpyrazol-5-amine?
N-[(2-bromophenyl)methyl]-4-(chloromethyl)-N,1,3-trimethylpyrazol-5-amine has a molecular weight of 342.67 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-4-(chloromethyl)-N,1,3-trimethylpyrazol-5-amine is sourced from PubChem (CID 61416100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).