N-[(5-bromothiophen-3-yl)methyl]-3-pyrazol-1-ylaniline

C14H12BrN3S — CID 43740019

IUPACN-[(5-bromothiophen-3-yl)methyl]-3-pyrazol-1-ylaniline
SMILESBrc1cc(CNc2cccc(-n3cccn3)c2)cs1
InChIInChI=1S/C14H12BrN3S/c15-14-7-11(10-19-14)9-16-12-3-1-4-13(8-12)18-6-2-5-17-18/h1-8,10,16H,9H2
InChIKeyFBQPKMHHJSOCIE-UHFFFAOYSA-N
MW334.24 g/mol
LogP4.31
Rot. Bonds4

About N-[(5-bromothiophen-3-yl)methyl]-3-pyrazol-1-ylaniline

N-[(5-bromothiophen-3-yl)methyl]-3-pyrazol-1-ylaniline (PubChem CID 43740019) has the molecular formula C14H12BrN3S and a molecular weight of 334.24 g/mol. Its IUPAC name is N-[(5-bromothiophen-3-yl)methyl]-3-pyrazol-1-ylaniline.

Molecular Properties

Compound NameN-[(5-bromothiophen-3-yl)methyl]-3-pyrazol-1-ylaniline
PubChem CID43740019
Molecular FormulaC14H12BrN3S
Molecular Weight334.24 g/mol
Exact Mass332.99
IUPAC NameN-[(5-bromothiophen-3-yl)methyl]-3-pyrazol-1-ylaniline
SMILESBrc1cc(CNc2cccc(-n3cccn3)c2)cs1
InChIInChI=1S/C14H12BrN3S/c15-14-7-11(10-19-14)9-16-12-3-1-4-13(8-12)18-6-2-5-17-18/h1-8,10,16H,9H2
InChIKeyFBQPKMHHJSOCIE-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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Related Compounds

N-[(5-bromothiophen-3-yl)methyl]-3-(pyrazol-1-ylmethyl)aniline
CID 43738885
N-[(4-chlorophenyl)methyl]-3-pyrazol-1-ylaniline
CID 43739916
N-[(2-bromophenyl)methyl]-3-pyrazol-1-ylaniline
CID 43739976
N-[(4,5-dibromothiophen-2-yl)methyl]-3-pyrazol-1-ylaniline
CID 102833729
3-pyrazol-1-yl-N-(1,3-thiazol-5-ylmethyl)aniline
CID 55109620
N-[(5-bromothiophen-3-yl)methyl]pyridin-3-amine
CID 43646901
N-[(3-methoxyphenyl)methyl]-3-pyrazol-1-ylaniline
CID 43739922
N-[(6-methyl-3-pyridinyl)methyl]-3-pyrazol-1-ylaniline
CID 104756598
2-[(3-pyrazol-1-ylanilino)methyl]aniline
CID 66416886
N-(furan-2-ylmethyl)-3-pyrazol-1-ylaniline
CID 43739947
N-[(5-bromothiophen-3-yl)methyl]-3-methoxyaniline
CID 43646990
N-[(5-bromothiophen-3-yl)methyl]-3-(methoxymethyl)aniline
CID 43672271

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-3-pyrazol-1-ylaniline?
The IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-3-pyrazol-1-ylaniline (CID 43740019) is N-[(5-bromothiophen-3-yl)methyl]-3-pyrazol-1-ylaniline.
What is the SMILES notation for N-[(5-bromothiophen-3-yl)methyl]-3-pyrazol-1-ylaniline?
The canonical SMILES for N-[(5-bromothiophen-3-yl)methyl]-3-pyrazol-1-ylaniline is Brc1cc(CNc2cccc(-n3cccn3)c2)cs1.
What is the InChIKey of N-[(5-bromothiophen-3-yl)methyl]-3-pyrazol-1-ylaniline?
The InChIKey is FBQPKMHHJSOCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3S/c15-14-7-11(10-19-14)9-16-12-3-1-4-13(8-12)18-6-2-5-17-18/h1-8,10,16H,9H2.
What are the key properties of N-[(5-bromothiophen-3-yl)methyl]-3-pyrazol-1-ylaniline?
N-[(5-bromothiophen-3-yl)methyl]-3-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-[(5-bromothiophen-3-yl)methyl]-3-pyrazol-1-ylaniline is sourced from PubChem (CID 43740019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).