2-(4-bromopyrazol-1-yl)-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoroaniline

C13H9BrClFN4S — CID 168582740

IUPAC2-(4-bromopyrazol-1-yl)-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoroaniline
SMILESFc1ccc(-n2cc(Br)cn2)c(NCc2cnc(Cl)s2)c1
InChIInChI=1S/C13H9BrClFN4S/c14-8-4-19-20(7-8)12-2-1-9(16)3-11(12)17-5-10-6-18-13(15)21-10/h1-4,6-7,17H,5H2
InChIKeyLJKRMXLUTXCFJT-UHFFFAOYSA-N
MW387.67 g/mol
LogP4.50
Rot. Bonds4

About 2-(4-bromopyrazol-1-yl)-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoroaniline

2-(4-bromopyrazol-1-yl)-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoroaniline (PubChem CID 168582740) has the molecular formula C13H9BrClFN4S and a molecular weight of 387.67 g/mol. Its IUPAC name is 2-(4-bromopyrazol-1-yl)-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoroaniline.

Molecular Properties

Compound Name2-(4-bromopyrazol-1-yl)-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoroaniline
PubChem CID168582740
Molecular FormulaC13H9BrClFN4S
Molecular Weight387.67 g/mol
Exact Mass385.94
IUPAC Name2-(4-bromopyrazol-1-yl)-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoroaniline
SMILESFc1ccc(-n2cc(Br)cn2)c(NCc2cnc(Cl)s2)c1
InChIInChI=1S/C13H9BrClFN4S/c14-8-4-19-20(7-8)12-2-1-9(16)3-11(12)17-5-10-6-18-13(15)21-10/h1-4,6-7,17H,5H2
InChIKeyLJKRMXLUTXCFJT-UHFFFAOYSA-N
XLogP4.50
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.67
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-2-pyrazol-1-ylaniline
CID 168584069
1-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-fluorophenyl]pyrazole-3-carboxylic acid
CID 168581271
2-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-fluoroaniline
CID 168579575
3-bromo-2-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoroaniline
CID 168581043
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-fluoro-2-methylaniline
CID 168579588
2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-fluorophenol
CID 168580346
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-2-[(2-methylpyrazol-3-yl)methoxy]aniline
CID 168583285
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(difluoromethoxy)-5-fluoroaniline
CID 168581269
N-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-fluorophenyl]methanesulfonamide
CID 168579813
2-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-fluoro-1-N-(3-methoxypropyl)benzene-1,2-diamine
CID 168581737
5-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)aniline
CID 168581795
2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-4-iodoaniline
CID 168583459

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromopyrazol-1-yl)-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoroaniline?
The IUPAC name of 2-(4-bromopyrazol-1-yl)-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoroaniline (CID 168582740) is 2-(4-bromopyrazol-1-yl)-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoroaniline.
What is the SMILES notation for 2-(4-bromopyrazol-1-yl)-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoroaniline?
The canonical SMILES for 2-(4-bromopyrazol-1-yl)-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoroaniline is Fc1ccc(-n2cc(Br)cn2)c(NCc2cnc(Cl)s2)c1.
What is the InChIKey of 2-(4-bromopyrazol-1-yl)-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoroaniline?
The InChIKey is LJKRMXLUTXCFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClFN4S/c14-8-4-19-20(7-8)12-2-1-9(16)3-11(12)17-5-10-6-18-13(15)21-10/h1-4,6-7,17H,5H2.
What are the key properties of 2-(4-bromopyrazol-1-yl)-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoroaniline?
2-(4-bromopyrazol-1-yl)-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoroaniline has a molecular weight of 387.67 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromopyrazol-1-yl)-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoroaniline is sourced from PubChem (CID 168582740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).