3-bromo-2-methyl-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]aniline

C16H15BrN4 — CID 103890740

IUPAC3-bromo-2-methyl-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]aniline
SMILESCc1c(Br)cccc1NCc1cn[nH]c1-c1cccnc1
InChIInChI=1S/C16H15BrN4/c1-11-14(17)5-2-6-15(11)19-9-13-10-20-21-16(13)12-4-3-7-18-8-12/h2-8,10,19H,9H2,1H3,(H,20,21)
InChIKeyAKKMKJHPOPQSEW-UHFFFAOYSA-N
MW343.23 g/mol
LogP4.15
Rot. Bonds4

About 3-bromo-2-methyl-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]aniline

3-bromo-2-methyl-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]aniline (PubChem CID 103890740) has the molecular formula C16H15BrN4 and a molecular weight of 343.23 g/mol. Its IUPAC name is 3-bromo-2-methyl-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name3-bromo-2-methyl-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]aniline
PubChem CID103890740
Molecular FormulaC16H15BrN4
Molecular Weight343.23 g/mol
Exact Mass342.05
IUPAC Name3-bromo-2-methyl-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]aniline
SMILESCc1c(Br)cccc1NCc1cn[nH]c1-c1cccnc1
InChIInChI=1S/C16H15BrN4/c1-11-14(17)5-2-6-15(11)19-9-13-10-20-21-16(13)12-4-3-7-18-8-12/h2-8,10,19H,9H2,1H3,(H,20,21)
InChIKeyAKKMKJHPOPQSEW-UHFFFAOYSA-N
XLogP4.15
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.23
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-iodo-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]aniline
CID 43773509
N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]pyridin-3-amine
CID 43756710
1-(2-bromophenyl)-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]methanamine
CID 61402124
4-bromo-2-chloro-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]aniline
CID 43774965
6-methyl-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]pyridin-3-amine
CID 81498728
2,2-dimethyl-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]propan-1-amine
CID 61167800
3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]aniline
CID 78893950
N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]butan-2-amine
CID 43756378
(5-pyridin-3-yl-1H-pyrazol-4-yl)methanol
CID 43753528
3,4-difluoro-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]aniline
CID 43761640
2,2-dimethyl-3-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methylamino]propanenitrile
CID 104587038
5-ethyl-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]-1,3-thiazol-2-amine
CID 86790656

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methyl-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]aniline?
The IUPAC name of 3-bromo-2-methyl-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]aniline (CID 103890740) is 3-bromo-2-methyl-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 3-bromo-2-methyl-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]aniline?
The canonical SMILES for 3-bromo-2-methyl-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]aniline is Cc1c(Br)cccc1NCc1cn[nH]c1-c1cccnc1.
What is the InChIKey of 3-bromo-2-methyl-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]aniline?
The InChIKey is AKKMKJHPOPQSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4/c1-11-14(17)5-2-6-15(11)19-9-13-10-20-21-16(13)12-4-3-7-18-8-12/h2-8,10,19H,9H2,1H3,(H,20,21).
What are the key properties of 3-bromo-2-methyl-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]aniline?
3-bromo-2-methyl-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]aniline has a molecular weight of 343.23 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methyl-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 103890740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).