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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Related Compounds

(3S)-3-(4-chlorophenyl)-3-[4-(1H-pyrazol-4-yl)phenyl]propan-1-amine
CID 69129226
3-(3,4-dichlorophenyl)-3-[4-(1H-pyrazol-4-yl)phenyl]propan-1-amine
CID 11772358
4-[4-(1-phenylethyl)phenyl]-1H-pyrazole
CID 70840207
4-[2-(methylamino)-1-[4-(1H-pyrazol-4-yl)phenyl]ethyl]phenol
CID 174505000
methanamine;4-phenyl-1H-pyrazole
CID 174608925
2-[[2-(4-chlorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]ethyl]amino]ethanol
CID 11405111
O-[(4-chlorophenyl)-[4-(1H-pyrazol-4-yl)phenyl]methyl]hydroxylamine
CID 145474090
4-[4-(1-naphthalen-2-ylpentyl)phenyl]-1H-pyrazole
CID 58302956
(1S)-1-thiophen-2-ylpropane-1,3-diamine
CID 130817446
3-(4-methylphenyl)-3-thiophen-2-ylpropan-1-ol
CID 82082551
4-(1H-pyrazol-4-yl)-1H-pyrazole
CID 2422340
3-(2,4-dichlorophenyl)-N-methyl-3-[4-(1H-pyrazol-4-yl)phenyl]propan-1-amine
CID 59446651

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).