N-[(4-bromothiophen-2-yl)methyl]-4-pyrazol-1-ylaniline

C14H12BrN3S — CID 43688286

IUPACN-[(4-bromothiophen-2-yl)methyl]-4-pyrazol-1-ylaniline
SMILESBrc1csc(CNc2ccc(-n3cccn3)cc2)c1
InChIInChI=1S/C14H12BrN3S/c15-11-8-14(19-10-11)9-16-12-2-4-13(5-3-12)18-7-1-6-17-18/h1-8,10,16H,9H2
InChIKeyKUBWERDWDUWIIU-UHFFFAOYSA-N
MW334.24 g/mol
LogP4.31
Rot. Bonds4

About N-[(4-bromothiophen-2-yl)methyl]-4-pyrazol-1-ylaniline

N-[(4-bromothiophen-2-yl)methyl]-4-pyrazol-1-ylaniline (PubChem CID 43688286) has the molecular formula C14H12BrN3S and a molecular weight of 334.24 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-4-pyrazol-1-ylaniline.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-4-pyrazol-1-ylaniline
PubChem CID43688286
Molecular FormulaC14H12BrN3S
Molecular Weight334.24 g/mol
Exact Mass332.99
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-4-pyrazol-1-ylaniline
SMILESBrc1csc(CNc2ccc(-n3cccn3)cc2)c1
InChIInChI=1S/C14H12BrN3S/c15-11-8-14(19-10-11)9-16-12-2-4-13(5-3-12)18-7-1-6-17-18/h1-8,10,16H,9H2
InChIKeyKUBWERDWDUWIIU-UHFFFAOYSA-N
XLogP4.31
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-4-pyrazol-1-ylaniline?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-4-pyrazol-1-ylaniline (CID 43688286) is N-[(4-bromothiophen-2-yl)methyl]-4-pyrazol-1-ylaniline.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-4-pyrazol-1-ylaniline?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-4-pyrazol-1-ylaniline is Brc1csc(CNc2ccc(-n3cccn3)cc2)c1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-4-pyrazol-1-ylaniline?
The InChIKey is KUBWERDWDUWIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3S/c15-11-8-14(19-10-11)9-16-12-2-4-13(5-3-12)18-7-1-6-17-18/h1-8,10,16H,9H2.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-4-pyrazol-1-ylaniline?
N-[(4-bromothiophen-2-yl)methyl]-4-pyrazol-1-ylaniline has a molecular weight of 334.24 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-4-pyrazol-1-ylaniline is sourced from PubChem (CID 43688286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).