4-bromo-3-chloro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline

C13H15BrClN3 — CID 103823368

IUPAC4-bromo-3-chloro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline
SMILESCC(C)n1ccc(CNc2ccc(Br)c(Cl)c2)n1
InChIInChI=1S/C13H15BrClN3/c1-9(2)18-6-5-11(17-18)8-16-10-3-4-12(14)13(15)7-10/h3-7,9,16H,8H2,1-2H3
InChIKeyATTUNNCIHQWCBP-UHFFFAOYSA-N
MW328.64 g/mol
LogP4.49
Rot. Bonds4

About 4-bromo-3-chloro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline

4-bromo-3-chloro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline (PubChem CID 103823368) has the molecular formula C13H15BrClN3 and a molecular weight of 328.64 g/mol. Its IUPAC name is 4-bromo-3-chloro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-3-chloro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline
PubChem CID103823368
Molecular FormulaC13H15BrClN3
Molecular Weight328.64 g/mol
Exact Mass327.01
IUPAC Name4-bromo-3-chloro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline
SMILESCC(C)n1ccc(CNc2ccc(Br)c(Cl)c2)n1
InChIInChI=1S/C13H15BrClN3/c1-9(2)18-6-5-11(17-18)8-16-10-3-4-12(14)13(15)7-10/h3-7,9,16H,8H2,1-2H3
InChIKeyATTUNNCIHQWCBP-UHFFFAOYSA-N
XLogP4.49
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.64
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-iodo-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline
CID 113242506
4-propan-2-yl-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline
CID 64773415
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-chloro-4-methylaniline
CID 64801192
2-bromo-5-fluoro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline
CID 103750616
2,6-dichloro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline
CID 65469409
4-fluoro-3-methoxy-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline
CID 114839543
4-bromo-3-fluoro-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]aniline
CID 65437901
3-(chloromethyl)-4-ethoxy-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline
CID 65025092
4-bromo-3-chloro-N-(2-methylpropyl)aniline
CID 83326794
2-bromo-6-fluoro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline
CID 103741861
4-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-chloroaniline
CID 64799684
2-chloro-4-[(1-methylpyrazol-3-yl)methylamino]benzonitrile
CID 82865972

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-chloro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline?
The IUPAC name of 4-bromo-3-chloro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline (CID 103823368) is 4-bromo-3-chloro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline.
What is the SMILES notation for 4-bromo-3-chloro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline?
The canonical SMILES for 4-bromo-3-chloro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline is CC(C)n1ccc(CNc2ccc(Br)c(Cl)c2)n1.
What is the InChIKey of 4-bromo-3-chloro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline?
The InChIKey is ATTUNNCIHQWCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClN3/c1-9(2)18-6-5-11(17-18)8-16-10-3-4-12(14)13(15)7-10/h3-7,9,16H,8H2,1-2H3.
What are the key properties of 4-bromo-3-chloro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline?
4-bromo-3-chloro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline has a molecular weight of 328.64 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-chloro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline is sourced from PubChem (CID 103823368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).