N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-benzothiophen-5-amine

C14H14ClN3S — CID 115585173

IUPACN-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-benzothiophen-5-amine
SMILESCc1nn(C)c(Cl)c1CNc1ccc2sccc2c1
InChIInChI=1S/C14H14ClN3S/c1-9-12(14(15)18(2)17-9)8-16-11-3-4-13-10(7-11)5-6-19-13/h3-7,16H,8H2,1-2H3
InChIKeyAANLWZVITFBILM-UHFFFAOYSA-N
MW291.81 g/mol
LogP4.21
Rot. Bonds3

About N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-benzothiophen-5-amine

N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-benzothiophen-5-amine (PubChem CID 115585173) has the molecular formula C14H14ClN3S and a molecular weight of 291.81 g/mol. Its IUPAC name is N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-benzothiophen-5-amine.

Molecular Properties

Compound NameN-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-benzothiophen-5-amine
PubChem CID115585173
Molecular FormulaC14H14ClN3S
Molecular Weight291.81 g/mol
Exact Mass291.06
IUPAC NameN-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-benzothiophen-5-amine
SMILESCc1nn(C)c(Cl)c1CNc1ccc2sccc2c1
InChIInChI=1S/C14H14ClN3S/c1-9-12(14(15)18(2)17-9)8-16-11-3-4-13-10(7-11)5-6-19-13/h3-7,16H,8H2,1-2H3
InChIKeyAANLWZVITFBILM-UHFFFAOYSA-N
XLogP4.21
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.81
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-benzothiophen-5-amine?
The IUPAC name of N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-benzothiophen-5-amine (CID 115585173) is N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-benzothiophen-5-amine.
What is the SMILES notation for N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-benzothiophen-5-amine?
The canonical SMILES for N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-benzothiophen-5-amine is Cc1nn(C)c(Cl)c1CNc1ccc2sccc2c1.
What is the InChIKey of N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-benzothiophen-5-amine?
The InChIKey is AANLWZVITFBILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3S/c1-9-12(14(15)18(2)17-9)8-16-11-3-4-13-10(7-11)5-6-19-13/h3-7,16H,8H2,1-2H3.
What are the key properties of N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-benzothiophen-5-amine?
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-benzothiophen-5-amine has a molecular weight of 291.81 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-benzothiophen-5-amine is sourced from PubChem (CID 115585173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).