N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-pyrazol-1-ylaniline

C14H11BrClN3S — CID 102832685

IUPACN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-pyrazol-1-ylaniline
SMILESClc1sc(CNc2ccccc2-n2cccn2)cc1Br
InChIInChI=1S/C14H11BrClN3S/c15-11-8-10(20-14(11)16)9-17-12-4-1-2-5-13(12)19-7-3-6-18-19/h1-8,17H,9H2
InChIKeyNXFMJKOTEBPWRH-UHFFFAOYSA-N
MW368.69 g/mol
LogP4.96
Rot. Bonds4

About N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-pyrazol-1-ylaniline

N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-pyrazol-1-ylaniline (PubChem CID 102832685) has the molecular formula C14H11BrClN3S and a molecular weight of 368.69 g/mol. Its IUPAC name is N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-pyrazol-1-ylaniline.

Molecular Properties

Compound NameN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-pyrazol-1-ylaniline
PubChem CID102832685
Molecular FormulaC14H11BrClN3S
Molecular Weight368.69 g/mol
Exact Mass366.95
IUPAC NameN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-pyrazol-1-ylaniline
SMILESClc1sc(CNc2ccccc2-n2cccn2)cc1Br
InChIInChI=1S/C14H11BrClN3S/c15-11-8-10(20-14(11)16)9-17-12-4-1-2-5-13(12)19-7-3-6-18-19/h1-8,17H,9H2
InChIKeyNXFMJKOTEBPWRH-UHFFFAOYSA-N
XLogP4.96
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.69
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4,5-dibromofuran-2-yl)methyl]-2-pyrazol-1-ylaniline
CID 62085905
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]naphthalen-1-amine
CID 102830047
N-[(3,4-dichlorophenyl)methyl]-2-pyrazol-1-ylaniline
CID 43705684
N-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]-2-pyrazol-1-ylaniline
CID 75434803
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]aniline
CID 102829948
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-propylaniline
CID 102832325
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-nitroaniline
CID 102832918
5-[(2-pyrazol-1-ylanilino)methyl]thiophene-3-carboxamide
CID 79611377
N-[(3-methylphenyl)methyl]-2-pyrazol-1-ylaniline
CID 43705696
N-[(3,4-dimethylphenyl)methyl]-2-pyrazol-1-ylaniline
CID 43784031
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-2-pyrazol-1-ylaniline
CID 168584069
N-[(2,5-difluorophenyl)methyl]-2-pyrazol-1-ylaniline
CID 43705653

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-pyrazol-1-ylaniline?
The IUPAC name of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-pyrazol-1-ylaniline (CID 102832685) is N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-pyrazol-1-ylaniline.
What is the SMILES notation for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-pyrazol-1-ylaniline?
The canonical SMILES for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-pyrazol-1-ylaniline is Clc1sc(CNc2ccccc2-n2cccn2)cc1Br.
What is the InChIKey of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-pyrazol-1-ylaniline?
The InChIKey is NXFMJKOTEBPWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClN3S/c15-11-8-10(20-14(11)16)9-17-12-4-1-2-5-13(12)19-7-3-6-18-19/h1-8,17H,9H2.
What are the key properties of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-pyrazol-1-ylaniline?
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-pyrazol-1-ylaniline has a molecular weight of 368.69 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-pyrazol-1-ylaniline is sourced from PubChem (CID 102832685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).