3-[5-(1-phenylpyrazol-4-yl)thiophen-2-yl]butan-1-amine

C17H19N3S — CID 82542315

IUPAC3-[5-(1-phenylpyrazol-4-yl)thiophen-2-yl]butan-1-amine
SMILESCC(CCN)c1ccc(-c2cnn(-c3ccccc3)c2)s1
InChIInChI=1S/C17H19N3S/c1-13(9-10-18)16-7-8-17(21-16)14-11-19-20(12-14)15-5-3-2-4-6-15/h2-8,11-13H,9-10,18H2,1H3
InChIKeyBSGJWULWYWJMAS-UHFFFAOYSA-N
MW297.43 g/mol
LogP4.05
Rot. Bonds5

About 3-[5-(1-phenylpyrazol-4-yl)thiophen-2-yl]butan-1-amine

3-[5-(1-phenylpyrazol-4-yl)thiophen-2-yl]butan-1-amine (PubChem CID 82542315) has the molecular formula C17H19N3S and a molecular weight of 297.43 g/mol. Its IUPAC name is 3-[5-(1-phenylpyrazol-4-yl)thiophen-2-yl]butan-1-amine.

Molecular Properties

Compound Name3-[5-(1-phenylpyrazol-4-yl)thiophen-2-yl]butan-1-amine
PubChem CID82542315
Molecular FormulaC17H19N3S
Molecular Weight297.43 g/mol
Exact Mass297.13
IUPAC Name3-[5-(1-phenylpyrazol-4-yl)thiophen-2-yl]butan-1-amine
SMILESCC(CCN)c1ccc(-c2cnn(-c3ccccc3)c2)s1
InChIInChI=1S/C17H19N3S/c1-13(9-10-18)16-7-8-17(21-16)14-11-19-20(12-14)15-5-3-2-4-6-15/h2-8,11-13H,9-10,18H2,1H3
InChIKeyBSGJWULWYWJMAS-UHFFFAOYSA-N
XLogP4.05
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.43
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-methylpropyl)-5-(1-phenylpyrazol-4-yl)-1,3-thiazol-2-amine
CID 116812361
3-[5-(3-chloro-4-fluorophenyl)thiophen-2-yl]butan-1-amine
CID 82542399
4-[4-(1-phenylpyrazol-4-yl)phenyl]butan-2-amine
CID 82541519
2-[4-(1-phenylpyrazol-4-yl)phenyl]ethanamine
CID 82039913
N-(1-aminopropan-2-yl)-N-methyl-2-(1-phenylpyrazol-4-yl)acetamide;hydrochloride
CID 119581500
4-[2,6-di(propan-2-yl)phenyl]-1-phenylpyrazole
CID 134308768
(1S)-1-[4-(4-phenylpyrazol-1-yl)phenyl]ethanamine
CID 63370517
4-(4-chlorophenyl)-1-phenylpyrazole
CID 4152296
3,3,3-trifluoro-2-(1-phenylpyrazol-4-yl)propan-1-amine
CID 82534378
N-methyl-N-(3-methylbutyl)-1-(1-phenylpyrazol-4-yl)ethane-1,2-diamine
CID 61429542
2-[4-(1-phenylpyrazol-4-yl)pyrazol-1-yl]ethanol
CID 47012675
4-ethyl-3-(1-phenylpyrazol-4-yl)-1,2,4-triazole
CID 113301248

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1-phenylpyrazol-4-yl)thiophen-2-yl]butan-1-amine?
The IUPAC name of 3-[5-(1-phenylpyrazol-4-yl)thiophen-2-yl]butan-1-amine (CID 82542315) is 3-[5-(1-phenylpyrazol-4-yl)thiophen-2-yl]butan-1-amine.
What is the SMILES notation for 3-[5-(1-phenylpyrazol-4-yl)thiophen-2-yl]butan-1-amine?
The canonical SMILES for 3-[5-(1-phenylpyrazol-4-yl)thiophen-2-yl]butan-1-amine is CC(CCN)c1ccc(-c2cnn(-c3ccccc3)c2)s1.
What is the InChIKey of 3-[5-(1-phenylpyrazol-4-yl)thiophen-2-yl]butan-1-amine?
The InChIKey is BSGJWULWYWJMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3S/c1-13(9-10-18)16-7-8-17(21-16)14-11-19-20(12-14)15-5-3-2-4-6-15/h2-8,11-13H,9-10,18H2,1H3.
What are the key properties of 3-[5-(1-phenylpyrazol-4-yl)thiophen-2-yl]butan-1-amine?
3-[5-(1-phenylpyrazol-4-yl)thiophen-2-yl]butan-1-amine has a molecular weight of 297.43 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1-phenylpyrazol-4-yl)thiophen-2-yl]butan-1-amine is sourced from PubChem (CID 82542315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).