3-bromo-4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline

C12H13BrClN3 — CID 103747961

IUPAC3-bromo-4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline
SMILESCn1cc(CCNc2ccc(Cl)c(Br)c2)cn1
InChIInChI=1S/C12H13BrClN3/c1-17-8-9(7-16-17)4-5-15-10-2-3-12(14)11(13)6-10/h2-3,6-8,15H,4-5H2,1H3
InChIKeyDUUOHGDJLBWQHE-UHFFFAOYSA-N
MW314.61 g/mol
LogP3.49
Rot. Bonds4

About 3-bromo-4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline

3-bromo-4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline (PubChem CID 103747961) has the molecular formula C12H13BrClN3 and a molecular weight of 314.61 g/mol. Its IUPAC name is 3-bromo-4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline.

Molecular Properties

Compound Name3-bromo-4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline
PubChem CID103747961
Molecular FormulaC12H13BrClN3
Molecular Weight314.61 g/mol
Exact Mass313.00
IUPAC Name3-bromo-4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline
SMILESCn1cc(CCNc2ccc(Cl)c(Br)c2)cn1
InChIInChI=1S/C12H13BrClN3/c1-17-8-9(7-16-17)4-5-15-10-2-3-12(14)11(13)6-10/h2-3,6-8,15H,4-5H2,1H3
InChIKeyDUUOHGDJLBWQHE-UHFFFAOYSA-N
XLogP3.49
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.61
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline
CID 103688607
2,6-dibromo-4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline
CID 114209108
3-(chloromethyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline
CID 103015173
3-bromo-5-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]pyridin-2-amine
CID 114836017
2-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)aniline
CID 103000500
3-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,3-diamine
CID 80681228
4-bromo-2-fluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline
CID 103688584
N-[2-(1-methylpyrazol-4-yl)ethyl]-3-propan-2-ylaniline
CID 103000802
3,5-dichloro-N-[2-(1-methylpyrazol-4-yl)ethyl]pyridin-2-amine
CID 80688948
4-[2-(1-methylpyrazol-4-yl)ethylamino]pyridine-2-carbonitrile
CID 80681842
1-(4-chloro-3-fluorophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
CID 82994452
2-chloro-N-methyl-5-[(1-methylpyrazol-4-yl)methylamino]benzamide
CID 54865176

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline?
The IUPAC name of 3-bromo-4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline (CID 103747961) is 3-bromo-4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline.
What is the SMILES notation for 3-bromo-4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline?
The canonical SMILES for 3-bromo-4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline is Cn1cc(CCNc2ccc(Cl)c(Br)c2)cn1.
What is the InChIKey of 3-bromo-4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline?
The InChIKey is DUUOHGDJLBWQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClN3/c1-17-8-9(7-16-17)4-5-15-10-2-3-12(14)11(13)6-10/h2-3,6-8,15H,4-5H2,1H3.
What are the key properties of 3-bromo-4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline?
3-bromo-4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline has a molecular weight of 314.61 g/mol, XLogP of 3.49, 4 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-(1-methylpyrazol-4-yl)ethyl]aniline is sourced from PubChem (CID 103747961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).