N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-1-propan-2-ylpyrazol-4-amine

C15H19Br2N3O — CID 62902650

IUPACN-[(3,5-dibromo-4-ethoxyphenyl)methyl]-1-propan-2-ylpyrazol-4-amine
SMILESCCOc1c(Br)cc(CNc2cnn(C(C)C)c2)cc1Br
InChIInChI=1S/C15H19Br2N3O/c1-4-21-15-13(16)5-11(6-14(15)17)7-18-12-8-19-20(9-12)10(2)3/h5-6,8-10,18H,4,7H2,1-3H3
InChIKeyVVDKYCJTHNUDFX-UHFFFAOYSA-N
MW417.15 g/mol
LogP5.00
Rot. Bonds6

About N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-1-propan-2-ylpyrazol-4-amine

N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-1-propan-2-ylpyrazol-4-amine (PubChem CID 62902650) has the molecular formula C15H19Br2N3O and a molecular weight of 417.15 g/mol. Its IUPAC name is N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-1-propan-2-ylpyrazol-4-amine.

Molecular Properties

Compound NameN-[(3,5-dibromo-4-ethoxyphenyl)methyl]-1-propan-2-ylpyrazol-4-amine
PubChem CID62902650
Molecular FormulaC15H19Br2N3O
Molecular Weight417.15 g/mol
Exact Mass414.99
IUPAC NameN-[(3,5-dibromo-4-ethoxyphenyl)methyl]-1-propan-2-ylpyrazol-4-amine
SMILESCCOc1c(Br)cc(CNc2cnn(C(C)C)c2)cc1Br
InChIInChI=1S/C15H19Br2N3O/c1-4-21-15-13(16)5-11(6-14(15)17)7-18-12-8-19-20(9-12)10(2)3/h5-6,8-10,18H,4,7H2,1-3H3
InChIKeyVVDKYCJTHNUDFX-UHFFFAOYSA-N
XLogP5.00
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.15
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3,4-dibromophenyl)methyl]-1-propan-2-ylpyrazol-4-amine
CID 115881219
N-[(3-ethoxy-4-methoxyphenyl)methyl]-1-propan-2-ylpyrazol-4-amine
CID 62902826
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4-ethylaniline
CID 43764278
N-[(3,4-dimethoxyphenyl)methyl]-1-propan-2-ylpyrazol-4-amine
CID 62904039
N-[(3-chloro-4-fluorophenyl)methyl]-1-propan-2-ylpyrazol-4-amine
CID 81145371
N-[(4-bromo-3-nitrophenyl)methyl]-1-propan-2-ylpyrazol-4-amine
CID 62903195
1-propan-2-yl-N-[(4-propan-2-ylphenyl)methyl]pyrazol-4-amine
CID 62904044
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-methylaniline
CID 43755589
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-methylpyrazol-4-amine
CID 43776644
1-propan-2-yl-N-(thiophen-3-ylmethyl)pyrazol-4-amine
CID 62902813
3-bromo-4-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline
CID 103818279
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpropan-2-amine;hydrochloride
CID 17156933

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-1-propan-2-ylpyrazol-4-amine?
The IUPAC name of N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-1-propan-2-ylpyrazol-4-amine (CID 62902650) is N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-1-propan-2-ylpyrazol-4-amine.
What is the SMILES notation for N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-1-propan-2-ylpyrazol-4-amine?
The canonical SMILES for N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-1-propan-2-ylpyrazol-4-amine is CCOc1c(Br)cc(CNc2cnn(C(C)C)c2)cc1Br.
What is the InChIKey of N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-1-propan-2-ylpyrazol-4-amine?
The InChIKey is VVDKYCJTHNUDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Br2N3O/c1-4-21-15-13(16)5-11(6-14(15)17)7-18-12-8-19-20(9-12)10(2)3/h5-6,8-10,18H,4,7H2,1-3H3.
What are the key properties of N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-1-propan-2-ylpyrazol-4-amine?
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-1-propan-2-ylpyrazol-4-amine has a molecular weight of 417.15 g/mol, XLogP of 5.00, 6 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-ethoxyphenyl)methyl]-1-propan-2-ylpyrazol-4-amine is sourced from PubChem (CID 62902650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).