N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-methylpyrazol-3-amine

C12H13Br2N3O — CID 60809796

IUPACN-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-methylpyrazol-3-amine
SMILESCOc1c(Br)cc(CNc2ccn(C)n2)cc1Br
InChIInChI=1S/C12H13Br2N3O/c1-17-4-3-11(16-17)15-7-8-5-9(13)12(18-2)10(14)6-8/h3-6H,7H2,1-2H3,(H,15,16)
InChIKeyCELMQDSDRBFJEZ-UHFFFAOYSA-N
MW375.06 g/mol
LogP3.57
Rot. Bonds4

About N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-methylpyrazol-3-amine

N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-methylpyrazol-3-amine (PubChem CID 60809796) has the molecular formula C12H13Br2N3O and a molecular weight of 375.06 g/mol. Its IUPAC name is N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-methylpyrazol-3-amine.

Molecular Properties

Compound NameN-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-methylpyrazol-3-amine
PubChem CID60809796
Molecular FormulaC12H13Br2N3O
Molecular Weight375.06 g/mol
Exact Mass372.94
IUPAC NameN-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-methylpyrazol-3-amine
SMILESCOc1c(Br)cc(CNc2ccn(C)n2)cc1Br
InChIInChI=1S/C12H13Br2N3O/c1-17-4-3-11(16-17)15-7-8-5-9(13)12(18-2)10(14)6-8/h3-6H,7H2,1-2H3,(H,15,16)
InChIKeyCELMQDSDRBFJEZ-UHFFFAOYSA-N
XLogP3.57
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.06
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-bromo-5-fluorophenyl)methyl]-1-methylpyrazol-3-amine
CID 79779591
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-methylpyrazol-3-amine
CID 54921374
1-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]pyrazol-3-amine
CID 60809473
N-[(4-iodophenyl)methyl]-1-methylpyrazol-3-amine
CID 79778850
1-methyl-N-[(1-methylpyrrol-3-yl)methyl]pyrazol-3-amine
CID 66400028
N-[(5-amino-2-bromophenyl)methyl]-1-methylpyrazol-3-amine
CID 103568674
N-[(4-methoxy-3-nitrophenyl)methyl]-1-methylpyrazol-3-amine
CID 79778259
N-[(3-ethoxy-2-methoxyphenyl)methyl]-1-methylpyrazol-3-amine
CID 54921625
N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-methylpyrazol-3-amine
CID 165343641
N-[(5-bromothiophen-2-yl)methyl]-1-methylpyrazol-3-amine
CID 60808995
5-bromo-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2-methylaniline
CID 43787845
1-methyl-N-(1,2-oxazol-4-ylmethyl)pyrazol-3-amine
CID 139295160

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-methylpyrazol-3-amine?
The IUPAC name of N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-methylpyrazol-3-amine (CID 60809796) is N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-methylpyrazol-3-amine.
What is the SMILES notation for N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-methylpyrazol-3-amine?
The canonical SMILES for N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-methylpyrazol-3-amine is COc1c(Br)cc(CNc2ccn(C)n2)cc1Br.
What is the InChIKey of N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-methylpyrazol-3-amine?
The InChIKey is CELMQDSDRBFJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2N3O/c1-17-4-3-11(16-17)15-7-8-5-9(13)12(18-2)10(14)6-8/h3-6H,7H2,1-2H3,(H,15,16).
What are the key properties of N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-methylpyrazol-3-amine?
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-methylpyrazol-3-amine has a molecular weight of 375.06 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-methylpyrazol-3-amine is sourced from PubChem (CID 60809796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).