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

C13H15BrClN3 — CID 114555926

IUPAC3-bromo-4-chloro-N-[(2-propylpyrazol-3-yl)methyl]aniline
SMILESCCCn1nccc1CNc1ccc(Cl)c(Br)c1
InChIInChI=1S/C13H15BrClN3/c1-2-7-18-11(5-6-17-18)9-16-10-3-4-13(15)12(14)8-10/h3-6,8,16H,2,7,9H2,1H3
InChIKeyXYUFWQJFIBQIPO-UHFFFAOYSA-N
MW328.64 g/mol
LogP4.32
Rot. Bonds5

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

3-bromo-4-chloro-N-[(2-propylpyrazol-3-yl)methyl]aniline (PubChem CID 114555926) has the molecular formula C13H15BrClN3 and a molecular weight of 328.64 g/mol. Its IUPAC name is 3-bromo-4-chloro-N-[(2-propylpyrazol-3-yl)methyl]aniline.

Molecular Properties

Compound Name3-bromo-4-chloro-N-[(2-propylpyrazol-3-yl)methyl]aniline
PubChem CID114555926
Molecular FormulaC13H15BrClN3
Molecular Weight328.64 g/mol
Exact Mass327.01
IUPAC Name3-bromo-4-chloro-N-[(2-propylpyrazol-3-yl)methyl]aniline
SMILESCCCn1nccc1CNc1ccc(Cl)c(Br)c1
InChIInChI=1S/C13H15BrClN3/c1-2-7-18-11(5-6-17-18)9-16-10-3-4-13(15)12(14)8-10/h3-6,8,16H,2,7,9H2,1H3
InChIKeyXYUFWQJFIBQIPO-UHFFFAOYSA-N
XLogP4.32
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.64
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-6-chloro-N-[(2-propylpyrazol-3-yl)methyl]pyridin-3-amine
CID 114050342
2,6-dichloro-4-[(2-propylpyrazol-3-yl)methylamino]phenol
CID 107679327
4-bromo-2,3-dichloro-N-[(2-propylpyrazol-3-yl)methyl]aniline
CID 107787931
4-fluoro-N-[(2-propylpyrazol-3-yl)methyl]aniline
CID 19626118
4-ethoxy-3-fluoro-N-[(2-propylpyrazol-3-yl)methyl]aniline
CID 114556079
[4-[(2-propylpyrazol-3-yl)methylamino]phenyl]urea
CID 114555413
1-propyl-5-[(2-propylpyrazol-3-yl)methylamino]pyridin-2-one
CID 114555520
4-chloro-2-fluoro-N-[(2-propylpyrazol-3-yl)methyl]aniline
CID 114555205
2-[4-[(2-propylpyrazol-3-yl)methylamino]phenyl]acetonitrile
CID 114555253
1-ethyl-5-[(2-propylpyrazol-3-yl)methylamino]pyridin-2-one
CID 114555517
3-bromo-N-[(2-ethylpyrazol-3-yl)methyl]-4-(trifluoromethoxy)aniline
CID 107336102
4-chloro-N-[(2-ethylpyrazol-3-yl)methyl]aniline
CID 115866130

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-chloro-N-[(2-propylpyrazol-3-yl)methyl]aniline?
The IUPAC name of 3-bromo-4-chloro-N-[(2-propylpyrazol-3-yl)methyl]aniline (CID 114555926) is 3-bromo-4-chloro-N-[(2-propylpyrazol-3-yl)methyl]aniline.
What is the SMILES notation for 3-bromo-4-chloro-N-[(2-propylpyrazol-3-yl)methyl]aniline?
The canonical SMILES for 3-bromo-4-chloro-N-[(2-propylpyrazol-3-yl)methyl]aniline is CCCn1nccc1CNc1ccc(Cl)c(Br)c1.
What is the InChIKey of 3-bromo-4-chloro-N-[(2-propylpyrazol-3-yl)methyl]aniline?
The InChIKey is XYUFWQJFIBQIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClN3/c1-2-7-18-11(5-6-17-18)9-16-10-3-4-13(15)12(14)8-10/h3-6,8,16H,2,7,9H2,1H3.
What are the key properties of 3-bromo-4-chloro-N-[(2-propylpyrazol-3-yl)methyl]aniline?
3-bromo-4-chloro-N-[(2-propylpyrazol-3-yl)methyl]aniline has a molecular weight of 328.64 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-chloro-N-[(2-propylpyrazol-3-yl)methyl]aniline is sourced from PubChem (CID 114555926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).