3-[4-(1H-pyrazol-4-yl)phenyl]-3-thiophen-2-ylpropan-1-amine

C16H17N3S — CID 59446749

IUPAC3-[4-(1H-pyrazol-4-yl)phenyl]-3-thiophen-2-ylpropan-1-amine
SMILESNCCC(c1ccc(-c2cn[nH]c2)cc1)c1cccs1
InChIInChI=1S/C16H17N3S/c17-8-7-15(16-2-1-9-20-16)13-5-3-12(4-6-13)14-10-18-19-11-14/h1-6,9-11,15H,7-8,17H2,(H,18,19)
InChIKeyDWLWDPGHQFVLBR-UHFFFAOYSA-N
MW283.40 g/mol
LogP3.62
Rot. Bonds5

About 3-[4-(1H-pyrazol-4-yl)phenyl]-3-thiophen-2-ylpropan-1-amine

3-[4-(1H-pyrazol-4-yl)phenyl]-3-thiophen-2-ylpropan-1-amine (PubChem CID 59446749) has the molecular formula C16H17N3S and a molecular weight of 283.40 g/mol. Its IUPAC name is 3-[4-(1H-pyrazol-4-yl)phenyl]-3-thiophen-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-[4-(1H-pyrazol-4-yl)phenyl]-3-thiophen-2-ylpropan-1-amine
PubChem CID59446749
Molecular FormulaC16H17N3S
Molecular Weight283.40 g/mol
Exact Mass283.11
IUPAC Name3-[4-(1H-pyrazol-4-yl)phenyl]-3-thiophen-2-ylpropan-1-amine
SMILESNCCC(c1ccc(-c2cn[nH]c2)cc1)c1cccs1
InChIInChI=1S/C16H17N3S/c17-8-7-15(16-2-1-9-20-16)13-5-3-12(4-6-13)14-10-18-19-11-14/h1-6,9-11,15H,7-8,17H2,(H,18,19)
InChIKeyDWLWDPGHQFVLBR-UHFFFAOYSA-N
XLogP3.62
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1H-pyrazol-4-yl)phenyl]-3-thiophen-2-ylpropan-1-amine?
The IUPAC name of 3-[4-(1H-pyrazol-4-yl)phenyl]-3-thiophen-2-ylpropan-1-amine (CID 59446749) is 3-[4-(1H-pyrazol-4-yl)phenyl]-3-thiophen-2-ylpropan-1-amine.
What is the SMILES notation for 3-[4-(1H-pyrazol-4-yl)phenyl]-3-thiophen-2-ylpropan-1-amine?
The canonical SMILES for 3-[4-(1H-pyrazol-4-yl)phenyl]-3-thiophen-2-ylpropan-1-amine is NCCC(c1ccc(-c2cn[nH]c2)cc1)c1cccs1.
What is the InChIKey of 3-[4-(1H-pyrazol-4-yl)phenyl]-3-thiophen-2-ylpropan-1-amine?
The InChIKey is DWLWDPGHQFVLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3S/c17-8-7-15(16-2-1-9-20-16)13-5-3-12(4-6-13)14-10-18-19-11-14/h1-6,9-11,15H,7-8,17H2,(H,18,19).
What are the key properties of 3-[4-(1H-pyrazol-4-yl)phenyl]-3-thiophen-2-ylpropan-1-amine?
3-[4-(1H-pyrazol-4-yl)phenyl]-3-thiophen-2-ylpropan-1-amine has a molecular weight of 283.40 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1H-pyrazol-4-yl)phenyl]-3-thiophen-2-ylpropan-1-amine is sourced from PubChem (CID 59446749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).