N-[(4-bromo-3-methylphenyl)methyl]-3,5-dimethyl-1-propan-2-ylpyrazol-4-amine

C16H22BrN3 — CID 66472413

IUPACN-[(4-bromo-3-methylphenyl)methyl]-3,5-dimethyl-1-propan-2-ylpyrazol-4-amine
SMILESCc1cc(CNc2c(C)nn(C(C)C)c2C)ccc1Br
InChIInChI=1S/C16H22BrN3/c1-10(2)20-13(5)16(12(4)19-20)18-9-14-6-7-15(17)11(3)8-14/h6-8,10,18H,9H2,1-5H3
InChIKeyVKPVOEFKKLFOBE-UHFFFAOYSA-N
MW336.28 g/mol
LogP4.76
Rot. Bonds4

About N-[(4-bromo-3-methylphenyl)methyl]-3,5-dimethyl-1-propan-2-ylpyrazol-4-amine

N-[(4-bromo-3-methylphenyl)methyl]-3,5-dimethyl-1-propan-2-ylpyrazol-4-amine (PubChem CID 66472413) has the molecular formula C16H22BrN3 and a molecular weight of 336.28 g/mol. Its IUPAC name is N-[(4-bromo-3-methylphenyl)methyl]-3,5-dimethyl-1-propan-2-ylpyrazol-4-amine.

Molecular Properties

Compound NameN-[(4-bromo-3-methylphenyl)methyl]-3,5-dimethyl-1-propan-2-ylpyrazol-4-amine
PubChem CID66472413
Molecular FormulaC16H22BrN3
Molecular Weight336.28 g/mol
Exact Mass335.10
IUPAC NameN-[(4-bromo-3-methylphenyl)methyl]-3,5-dimethyl-1-propan-2-ylpyrazol-4-amine
SMILESCc1cc(CNc2c(C)nn(C(C)C)c2C)ccc1Br
InChIInChI=1S/C16H22BrN3/c1-10(2)20-13(5)16(12(4)19-20)18-9-14-6-7-15(17)11(3)8-14/h6-8,10,18H,9H2,1-5H3
InChIKeyVKPVOEFKKLFOBE-UHFFFAOYSA-N
XLogP4.76
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-fluorophenyl)methyl]-3,5-dimethyl-1-propan-2-ylpyrazol-4-amine
CID 54866495
3,5-dimethyl-1-propan-2-yl-N-(pyrimidin-5-ylmethyl)pyrazol-4-amine
CID 62760482
N-[(4-bromo-3-methylphenyl)methyl]-1-propan-2-ylpyrazol-3-amine
CID 114094562
4-[[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)amino]methyl]benzoic acid
CID 65347629
N-[(4-bromo-3-methylphenyl)methyl]-5-chloro-1,3-benzothiazol-4-amine
CID 66473596
N-[(4-bromo-3-methylphenyl)methyl]-3-methylbutan-2-amine
CID 66472384
1-(4-bromo-3-methylphenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 79174504
N-[(4-bromo-3-methylphenyl)methyl]-2-methylpropan-1-amine
CID 66472971
N-[(4-bromo-3-methylphenyl)methyl]aniline
CID 66472770
(2S)-2-N-[(4-bromo-3-methylphenyl)methyl]propane-1,2-diamine
CID 104867673
N-[(4-bromo-3-methylphenyl)methyl]-2-methylpentan-3-amine
CID 66472030
N-[(4-bromo-3-methylphenyl)methyl]-2-methylaniline
CID 66472582

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-methylphenyl)methyl]-3,5-dimethyl-1-propan-2-ylpyrazol-4-amine?
The IUPAC name of N-[(4-bromo-3-methylphenyl)methyl]-3,5-dimethyl-1-propan-2-ylpyrazol-4-amine (CID 66472413) is N-[(4-bromo-3-methylphenyl)methyl]-3,5-dimethyl-1-propan-2-ylpyrazol-4-amine.
What is the SMILES notation for N-[(4-bromo-3-methylphenyl)methyl]-3,5-dimethyl-1-propan-2-ylpyrazol-4-amine?
The canonical SMILES for N-[(4-bromo-3-methylphenyl)methyl]-3,5-dimethyl-1-propan-2-ylpyrazol-4-amine is Cc1cc(CNc2c(C)nn(C(C)C)c2C)ccc1Br.
What is the InChIKey of N-[(4-bromo-3-methylphenyl)methyl]-3,5-dimethyl-1-propan-2-ylpyrazol-4-amine?
The InChIKey is VKPVOEFKKLFOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3/c1-10(2)20-13(5)16(12(4)19-20)18-9-14-6-7-15(17)11(3)8-14/h6-8,10,18H,9H2,1-5H3.
What are the key properties of N-[(4-bromo-3-methylphenyl)methyl]-3,5-dimethyl-1-propan-2-ylpyrazol-4-amine?
N-[(4-bromo-3-methylphenyl)methyl]-3,5-dimethyl-1-propan-2-ylpyrazol-4-amine has a molecular weight of 336.28 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-methylphenyl)methyl]-3,5-dimethyl-1-propan-2-ylpyrazol-4-amine is sourced from PubChem (CID 66472413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).