4-[2-(4-bromopyrazol-1-yl)ethyl]-N-(1H-pyrrol-3-ylmethyl)aniline

C16H17BrN4 — CID 122158676

IUPAC4-[2-(4-bromopyrazol-1-yl)ethyl]-N-(1H-pyrrol-3-ylmethyl)aniline
SMILESBrc1cnn(CCc2ccc(NCc3cc[nH]c3)cc2)c1
InChIInChI=1S/C16H17BrN4/c17-15-11-20-21(12-15)8-6-13-1-3-16(4-2-13)19-10-14-5-7-18-9-14/h1-5,7,9,11-12,18-19H,6,8,10H2
InChIKeyYEYCAWYQVIOWNQ-UHFFFAOYSA-N
MW345.24 g/mol
LogP3.83
Rot. Bonds6

About 4-[2-(4-bromopyrazol-1-yl)ethyl]-N-(1H-pyrrol-3-ylmethyl)aniline

4-[2-(4-bromopyrazol-1-yl)ethyl]-N-(1H-pyrrol-3-ylmethyl)aniline (PubChem CID 122158676) has the molecular formula C16H17BrN4 and a molecular weight of 345.24 g/mol. Its IUPAC name is 4-[2-(4-bromopyrazol-1-yl)ethyl]-N-(1H-pyrrol-3-ylmethyl)aniline.

Molecular Properties

Compound Name4-[2-(4-bromopyrazol-1-yl)ethyl]-N-(1H-pyrrol-3-ylmethyl)aniline
PubChem CID122158676
Molecular FormulaC16H17BrN4
Molecular Weight345.24 g/mol
Exact Mass344.06
IUPAC Name4-[2-(4-bromopyrazol-1-yl)ethyl]-N-(1H-pyrrol-3-ylmethyl)aniline
SMILESBrc1cnn(CCc2ccc(NCc3cc[nH]c3)cc2)c1
InChIInChI=1S/C16H17BrN4/c17-15-11-20-21(12-15)8-6-13-1-3-16(4-2-13)19-10-14-5-7-18-9-14/h1-5,7,9,11-12,18-19H,6,8,10H2
InChIKeyYEYCAWYQVIOWNQ-UHFFFAOYSA-N
XLogP3.83
TPSA45.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[2-(4-bromopyrazol-1-yl)ethyl]phenyl]-2-(methylamino)acetamide;hydrochloride
CID 119800728
(2S)-2-amino-N-[4-[2-(4-bromopyrazol-1-yl)ethyl]phenyl]-3,3-dimethylbutanamide;hydrochloride
CID 119800732
N-[4-[2-(4-bromopyrazol-1-yl)ethyl]phenyl]pyrrolidine-2-carboxamide
CID 119333340
N-[(4-bromophenyl)methyl]-1-(2-fluoroethyl)pyrazol-4-amine
CID 154866077
4-(1H-pyrrol-3-ylmethylamino)benzonitrile
CID 66407609
4-bromo-N-[(1-ethylpyrazol-4-yl)methyl]aniline
CID 62125641
N-[(1-ethylpyrazol-4-yl)methyl]-4-propylaniline
CID 62127247
4-nitro-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66409169
2-[4-[(4-fluoroanilino)methyl]pyrazol-1-yl]ethanol
CID 64828766
1-[3-(4-bromopyrazol-1-yl)propyl]-3-(4-butylphenyl)thiourea
CID 17300468
5-bromo-2-[2-(4-bromopyrazol-1-yl)ethyl]pyridine
CID 164645104
N,N-dimethyl-2-[4-(1H-pyrrol-3-ylmethylamino)phenyl]acetamide
CID 66409827

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromopyrazol-1-yl)ethyl]-N-(1H-pyrrol-3-ylmethyl)aniline?
The IUPAC name of 4-[2-(4-bromopyrazol-1-yl)ethyl]-N-(1H-pyrrol-3-ylmethyl)aniline (CID 122158676) is 4-[2-(4-bromopyrazol-1-yl)ethyl]-N-(1H-pyrrol-3-ylmethyl)aniline.
What is the SMILES notation for 4-[2-(4-bromopyrazol-1-yl)ethyl]-N-(1H-pyrrol-3-ylmethyl)aniline?
The canonical SMILES for 4-[2-(4-bromopyrazol-1-yl)ethyl]-N-(1H-pyrrol-3-ylmethyl)aniline is Brc1cnn(CCc2ccc(NCc3cc[nH]c3)cc2)c1.
What is the InChIKey of 4-[2-(4-bromopyrazol-1-yl)ethyl]-N-(1H-pyrrol-3-ylmethyl)aniline?
The InChIKey is YEYCAWYQVIOWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4/c17-15-11-20-21(12-15)8-6-13-1-3-16(4-2-13)19-10-14-5-7-18-9-14/h1-5,7,9,11-12,18-19H,6,8,10H2.
What are the key properties of 4-[2-(4-bromopyrazol-1-yl)ethyl]-N-(1H-pyrrol-3-ylmethyl)aniline?
4-[2-(4-bromopyrazol-1-yl)ethyl]-N-(1H-pyrrol-3-ylmethyl)aniline has a molecular weight of 345.24 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromopyrazol-1-yl)ethyl]-N-(1H-pyrrol-3-ylmethyl)aniline is sourced from PubChem (CID 122158676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).