3-[3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]pyrazol-1-yl]propanamide

C15H19BrN4O3 — CID 71847996

IUPAC3-[3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]pyrazol-1-yl]propanamide
SMILESCOc1cc(Br)c(CNc2ccn(CCC(N)=O)n2)cc1OC
InChIInChI=1S/C15H19BrN4O3/c1-22-12-7-10(11(16)8-13(12)23-2)9-18-15-4-6-20(19-15)5-3-14(17)21/h4,6-8H,3,5,9H2,1-2H3,(H2,17,21)(H,18,19)
InChIKeyXQCHWIYBZMIPSA-UHFFFAOYSA-N
MW383.25 g/mol
LogP2.15
Rot. Bonds8

About 3-[3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]pyrazol-1-yl]propanamide

3-[3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]pyrazol-1-yl]propanamide (PubChem CID 71847996) has the molecular formula C15H19BrN4O3 and a molecular weight of 383.25 g/mol. Its IUPAC name is 3-[3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]pyrazol-1-yl]propanamide.

Molecular Properties

Compound Name3-[3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]pyrazol-1-yl]propanamide
PubChem CID71847996
Molecular FormulaC15H19BrN4O3
Molecular Weight383.25 g/mol
Exact Mass382.06
IUPAC Name3-[3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]pyrazol-1-yl]propanamide
SMILESCOc1cc(Br)c(CNc2ccn(CCC(N)=O)n2)cc1OC
InChIInChI=1S/C15H19BrN4O3/c1-22-12-7-10(11(16)8-13(12)23-2)9-18-15-4-6-20(19-15)5-3-14(17)21/h4,6-8H,3,5,9H2,1-2H3,(H2,17,21)(H,18,19)
InChIKeyXQCHWIYBZMIPSA-UHFFFAOYSA-N
XLogP2.15
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.25
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-[(2-fluoro-5-methylphenyl)methylamino]pyrazol-1-yl]propanamide
CID 71914470
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(1-methylpyrazol-3-yl)methanamine
CID 78943295
2-[5-bromo-4-[(2-hydroxyethylamino)methyl]-2-methoxyphenoxy]acetamide
CID 2991093
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-methyltetrazol-5-amine
CID 66543214
2-amino-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]acetamide;hydrochloride
CID 119316725
4-amino-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]butanamide
CID 119316746
3-(3-ethylpyrazol-1-yl)propanamide
CID 142785643
3-[3-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methylamino]pyrazol-1-yl]propanamide
CID 99696909
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-methylpyrazol-4-amine
CID 43776617
N-[(5-amino-2-bromophenyl)methyl]-1-methylpyrazol-3-amine
CID 103568674
2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-N-propan-2-ylacetamide
CID 43224154
3-[3-[(2-chloro-4-fluorophenyl)carbamoylamino]pyrazol-1-yl]propanamide
CID 75524673

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]pyrazol-1-yl]propanamide?
The IUPAC name of 3-[3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]pyrazol-1-yl]propanamide (CID 71847996) is 3-[3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]pyrazol-1-yl]propanamide.
What is the SMILES notation for 3-[3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]pyrazol-1-yl]propanamide?
The canonical SMILES for 3-[3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]pyrazol-1-yl]propanamide is COc1cc(Br)c(CNc2ccn(CCC(N)=O)n2)cc1OC.
What is the InChIKey of 3-[3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]pyrazol-1-yl]propanamide?
The InChIKey is XQCHWIYBZMIPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN4O3/c1-22-12-7-10(11(16)8-13(12)23-2)9-18-15-4-6-20(19-15)5-3-14(17)21/h4,6-8H,3,5,9H2,1-2H3,(H2,17,21)(H,18,19).
What are the key properties of 3-[3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]pyrazol-1-yl]propanamide?
3-[3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]pyrazol-1-yl]propanamide has a molecular weight of 383.25 g/mol, XLogP of 2.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]pyrazol-1-yl]propanamide is sourced from PubChem (CID 71847996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).