4-bromo-5-(3,4-dimethoxyphenyl)-N,N-dimethyl-1H-pyrazol-3-amine

C13H16BrN3O2 — CID 116826012

IUPAC4-bromo-5-(3,4-dimethoxyphenyl)-N,N-dimethyl-1H-pyrazol-3-amine
SMILESCOc1ccc(-c2[nH]nc(N(C)C)c2Br)cc1OC
InChIInChI=1S/C13H16BrN3O2/c1-17(2)13-11(14)12(15-16-13)8-5-6-9(18-3)10(7-8)19-4/h5-7H,1-4H3,(H,15,16)
InChIKeyLFNVTDDXPWSVNL-UHFFFAOYSA-N
MW326.19 g/mol
LogP2.92
Rot. Bonds4

About 4-bromo-5-(3,4-dimethoxyphenyl)-N,N-dimethyl-1H-pyrazol-3-amine

4-bromo-5-(3,4-dimethoxyphenyl)-N,N-dimethyl-1H-pyrazol-3-amine (PubChem CID 116826012) has the molecular formula C13H16BrN3O2 and a molecular weight of 326.19 g/mol. Its IUPAC name is 4-bromo-5-(3,4-dimethoxyphenyl)-N,N-dimethyl-1H-pyrazol-3-amine.

Molecular Properties

Compound Name4-bromo-5-(3,4-dimethoxyphenyl)-N,N-dimethyl-1H-pyrazol-3-amine
PubChem CID116826012
Molecular FormulaC13H16BrN3O2
Molecular Weight326.19 g/mol
Exact Mass325.04
IUPAC Name4-bromo-5-(3,4-dimethoxyphenyl)-N,N-dimethyl-1H-pyrazol-3-amine
SMILESCOc1ccc(-c2[nH]nc(N(C)C)c2Br)cc1OC
InChIInChI=1S/C13H16BrN3O2/c1-17(2)13-11(14)12(15-16-13)8-5-6-9(18-3)10(7-8)19-4/h5-7H,1-4H3,(H,15,16)
InChIKeyLFNVTDDXPWSVNL-UHFFFAOYSA-N
XLogP2.92
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(3,4-dimethoxyphenyl)-N,N-dimethyl-1H-pyrazol-3-amine?
The IUPAC name of 4-bromo-5-(3,4-dimethoxyphenyl)-N,N-dimethyl-1H-pyrazol-3-amine (CID 116826012) is 4-bromo-5-(3,4-dimethoxyphenyl)-N,N-dimethyl-1H-pyrazol-3-amine.
What is the SMILES notation for 4-bromo-5-(3,4-dimethoxyphenyl)-N,N-dimethyl-1H-pyrazol-3-amine?
The canonical SMILES for 4-bromo-5-(3,4-dimethoxyphenyl)-N,N-dimethyl-1H-pyrazol-3-amine is COc1ccc(-c2[nH]nc(N(C)C)c2Br)cc1OC.
What is the InChIKey of 4-bromo-5-(3,4-dimethoxyphenyl)-N,N-dimethyl-1H-pyrazol-3-amine?
The InChIKey is LFNVTDDXPWSVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2/c1-17(2)13-11(14)12(15-16-13)8-5-6-9(18-3)10(7-8)19-4/h5-7H,1-4H3,(H,15,16).
What are the key properties of 4-bromo-5-(3,4-dimethoxyphenyl)-N,N-dimethyl-1H-pyrazol-3-amine?
4-bromo-5-(3,4-dimethoxyphenyl)-N,N-dimethyl-1H-pyrazol-3-amine has a molecular weight of 326.19 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(3,4-dimethoxyphenyl)-N,N-dimethyl-1H-pyrazol-3-amine is sourced from PubChem (CID 116826012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).