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

C14H17BrClN3 — CID 81262106

IUPAC2-bromo-4-chloro-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]aniline
SMILESCC(C)c1nn(C)cc1CNc1ccc(Cl)cc1Br
InChIInChI=1S/C14H17BrClN3/c1-9(2)14-10(8-19(3)18-14)7-17-13-5-4-11(16)6-12(13)15/h4-6,8-9,17H,7H2,1-3H3
InChIKeyRYROWYKNCMCTDA-UHFFFAOYSA-N
MW342.67 g/mol
LogP4.57
Rot. Bonds4

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

2-bromo-4-chloro-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]aniline (PubChem CID 81262106) has the molecular formula C14H17BrClN3 and a molecular weight of 342.67 g/mol. Its IUPAC name is 2-bromo-4-chloro-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name2-bromo-4-chloro-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]aniline
PubChem CID81262106
Molecular FormulaC14H17BrClN3
Molecular Weight342.67 g/mol
Exact Mass341.03
IUPAC Name2-bromo-4-chloro-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]aniline
SMILESCC(C)c1nn(C)cc1CNc1ccc(Cl)cc1Br
InChIInChI=1S/C14H17BrClN3/c1-9(2)14-10(8-19(3)18-14)7-17-13-5-4-11(16)6-12(13)15/h4-6,8-9,17H,7H2,1-3H3
InChIKeyRYROWYKNCMCTDA-UHFFFAOYSA-N
XLogP4.57
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.67
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-dibromo-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]aniline
CID 43780921
3-bromo-4-methyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]aniline
CID 55201550
2-bromo-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]pyridin-3-amine
CID 113456707
2-chloro-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-4-nitroaniline
CID 43781643
4-methoxy-2-methyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]aniline
CID 62872595
4-fluoro-3-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]benzoic acid
CID 43787612
4-chloro-3-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]benzamide
CID 43780079
4-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-fluoroaniline
CID 112668861
2-methoxy-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]aniline
CID 43757861
2-[(dimethylamino)methyl]-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]aniline
CID 43792078
2-chloro-6-methyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]aniline
CID 66252468
5-chloro-2-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
CID 112669739

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-chloro-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]aniline?
The IUPAC name of 2-bromo-4-chloro-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]aniline (CID 81262106) is 2-bromo-4-chloro-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 2-bromo-4-chloro-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]aniline?
The canonical SMILES for 2-bromo-4-chloro-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]aniline is CC(C)c1nn(C)cc1CNc1ccc(Cl)cc1Br.
What is the InChIKey of 2-bromo-4-chloro-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]aniline?
The InChIKey is RYROWYKNCMCTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClN3/c1-9(2)14-10(8-19(3)18-14)7-17-13-5-4-11(16)6-12(13)15/h4-6,8-9,17H,7H2,1-3H3.
What are the key properties of 2-bromo-4-chloro-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]aniline?
2-bromo-4-chloro-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]aniline has a molecular weight of 342.67 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-chloro-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 81262106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).