4-bromo-2,3-dichloro-N-[(2-propylpyrazol-3-yl)methyl]aniline

C13H14BrCl2N3 — CID 107787931

IUPAC4-bromo-2,3-dichloro-N-[(2-propylpyrazol-3-yl)methyl]aniline
SMILESCCCn1nccc1CNc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C13H14BrCl2N3/c1-2-7-19-9(5-6-18-19)8-17-11-4-3-10(14)12(15)13(11)16/h3-6,17H,2,7-8H2,1H3
InChIKeyODBNEGIXTWOJMS-UHFFFAOYSA-N
MW363.09 g/mol
LogP4.97
Rot. Bonds5

About 4-bromo-2,3-dichloro-N-[(2-propylpyrazol-3-yl)methyl]aniline

4-bromo-2,3-dichloro-N-[(2-propylpyrazol-3-yl)methyl]aniline (PubChem CID 107787931) has the molecular formula C13H14BrCl2N3 and a molecular weight of 363.09 g/mol. Its IUPAC name is 4-bromo-2,3-dichloro-N-[(2-propylpyrazol-3-yl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-2,3-dichloro-N-[(2-propylpyrazol-3-yl)methyl]aniline
PubChem CID107787931
Molecular FormulaC13H14BrCl2N3
Molecular Weight363.09 g/mol
Exact Mass360.97
IUPAC Name4-bromo-2,3-dichloro-N-[(2-propylpyrazol-3-yl)methyl]aniline
SMILESCCCn1nccc1CNc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C13H14BrCl2N3/c1-2-7-19-9(5-6-18-19)8-17-11-4-3-10(14)12(15)13(11)16/h3-6,17H,2,7-8H2,1H3
InChIKeyODBNEGIXTWOJMS-UHFFFAOYSA-N
XLogP4.97
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.09
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-chloro-N-[(2-propylpyrazol-3-yl)methyl]aniline
CID 114555926
4-chloro-2-fluoro-N-[(2-propylpyrazol-3-yl)methyl]aniline
CID 114555205
5-bromo-6-chloro-N-[(2-propylpyrazol-3-yl)methyl]pyridin-3-amine
CID 114050342
2-bromo-4-nitro-N-[(2-propylpyrazol-3-yl)methyl]aniline
CID 114555390
4-bromo-N-[(2-ethylpyrazol-3-yl)methyl]naphthalen-1-amine
CID 114556070
1-ethyl-5-methyl-N-[(2-propylpyrazol-3-yl)methyl]pyrazol-4-amine
CID 122166967
5-bromo-2-methoxy-N-[(2-propylpyrazol-3-yl)methyl]aniline
CID 114555647
2,6-dichloro-4-[(2-propylpyrazol-3-yl)methylamino]phenol
CID 107679327
2-methylsulfanyl-N-[(2-propylpyrazol-3-yl)methyl]aniline
CID 114555084
N-[(2-propylpyrazol-3-yl)methyl]-2-pyrazol-1-ylaniline
CID 114555172
4-bromo-2,3-dichloro-N-[(3-ethylimidazol-4-yl)methyl]aniline
CID 107787455
N-[(2-propylpyrazol-3-yl)methyl]-2-pyrrolidin-1-ylaniline
CID 114555092

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,3-dichloro-N-[(2-propylpyrazol-3-yl)methyl]aniline?
The IUPAC name of 4-bromo-2,3-dichloro-N-[(2-propylpyrazol-3-yl)methyl]aniline (CID 107787931) is 4-bromo-2,3-dichloro-N-[(2-propylpyrazol-3-yl)methyl]aniline.
What is the SMILES notation for 4-bromo-2,3-dichloro-N-[(2-propylpyrazol-3-yl)methyl]aniline?
The canonical SMILES for 4-bromo-2,3-dichloro-N-[(2-propylpyrazol-3-yl)methyl]aniline is CCCn1nccc1CNc1ccc(Br)c(Cl)c1Cl.
What is the InChIKey of 4-bromo-2,3-dichloro-N-[(2-propylpyrazol-3-yl)methyl]aniline?
The InChIKey is ODBNEGIXTWOJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrCl2N3/c1-2-7-19-9(5-6-18-19)8-17-11-4-3-10(14)12(15)13(11)16/h3-6,17H,2,7-8H2,1H3.
What are the key properties of 4-bromo-2,3-dichloro-N-[(2-propylpyrazol-3-yl)methyl]aniline?
4-bromo-2,3-dichloro-N-[(2-propylpyrazol-3-yl)methyl]aniline has a molecular weight of 363.09 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,3-dichloro-N-[(2-propylpyrazol-3-yl)methyl]aniline is sourced from PubChem (CID 107787931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).