1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-methyl-4-(3-methylphenyl)butan-2-amine

C17H24BrN3 — CID 105160993

IUPAC1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-methyl-4-(3-methylphenyl)butan-2-amine
SMILESCNC(CCc1cccc(C)c1)Cc1c(Br)c(C)nn1C
InChIInChI=1S/C17H24BrN3/c1-12-6-5-7-14(10-12)8-9-15(19-3)11-16-17(18)13(2)20-21(16)4/h5-7,10,15,19H,8-9,11H2,1-4H3
InChIKeyPMCMMRJYXQJHQC-UHFFFAOYSA-N
MW350.30 g/mol
LogP3.56
Rot. Bonds6

About 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-methyl-4-(3-methylphenyl)butan-2-amine

1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-methyl-4-(3-methylphenyl)butan-2-amine (PubChem CID 105160993) has the molecular formula C17H24BrN3 and a molecular weight of 350.30 g/mol. Its IUPAC name is 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-methyl-4-(3-methylphenyl)butan-2-amine.

Molecular Properties

Compound Name1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-methyl-4-(3-methylphenyl)butan-2-amine
PubChem CID105160993
Molecular FormulaC17H24BrN3
Molecular Weight350.30 g/mol
Exact Mass349.12
IUPAC Name1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-methyl-4-(3-methylphenyl)butan-2-amine
SMILESCNC(CCc1cccc(C)c1)Cc1c(Br)c(C)nn1C
InChIInChI=1S/C17H24BrN3/c1-12-6-5-7-14(10-12)8-9-15(19-3)11-16-17(18)13(2)20-21(16)4/h5-7,10,15,19H,8-9,11H2,1-4H3
InChIKeyPMCMMRJYXQJHQC-UHFFFAOYSA-N
XLogP3.56
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methyl-4-(3-methylphenyl)butan-2-amine
CID 105180377
1-(4-ethylphenyl)-N-methyl-4-(3-methylphenyl)butan-2-amine
CID 105101719
1-(2-ethyl-5-methylpyrazol-3-yl)-N-methyl-4-(3-methylphenyl)butan-2-amine
CID 105162422
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-(3-methylphenyl)butan-2-amine
CID 105158909
1-(2-chlorophenyl)-N-methyl-4-(3-methylphenyl)butan-2-amine
CID 63527888
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-(4-methylphenyl)butan-2-amine
CID 105161042
1-(2-methoxyphenyl)-N-methyl-4-(3-methylphenyl)butan-2-amine
CID 62367274
1-(2,4-dichlorophenyl)-N-methyl-4-(3-methylphenyl)butan-2-amine
CID 105132746
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(1,4-dimethylpiperazin-2-yl)-N-methylpropan-2-amine
CID 115415404
1-(2,5-dimethylpyrazol-3-yl)-N-ethyl-4-(3-methylphenyl)butan-2-amine
CID 105158723
N,5-dimethyl-1-(3-methylphenyl)heptan-3-amine
CID 105138418
[1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(4-bromophenyl)propan-2-yl]hydrazine
CID 105195516

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-methyl-4-(3-methylphenyl)butan-2-amine?
The IUPAC name of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-methyl-4-(3-methylphenyl)butan-2-amine (CID 105160993) is 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-methyl-4-(3-methylphenyl)butan-2-amine.
What is the SMILES notation for 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-methyl-4-(3-methylphenyl)butan-2-amine?
The canonical SMILES for 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-methyl-4-(3-methylphenyl)butan-2-amine is CNC(CCc1cccc(C)c1)Cc1c(Br)c(C)nn1C.
What is the InChIKey of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-methyl-4-(3-methylphenyl)butan-2-amine?
The InChIKey is PMCMMRJYXQJHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrN3/c1-12-6-5-7-14(10-12)8-9-15(19-3)11-16-17(18)13(2)20-21(16)4/h5-7,10,15,19H,8-9,11H2,1-4H3.
What are the key properties of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-methyl-4-(3-methylphenyl)butan-2-amine?
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-methyl-4-(3-methylphenyl)butan-2-amine has a molecular weight of 350.30 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-methyl-4-(3-methylphenyl)butan-2-amine is sourced from PubChem (CID 105160993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).