N,N-dimethyl-3-[4-[(Z)-1-phenyl-1-thiophen-2-ylbut-1-en-2-yl]pyrazol-1-yl]oxypropan-1-amine

C22H27N3OS — CID 135054398

IUPACN,N-dimethyl-3-[4-[(Z)-1-phenyl-1-thiophen-2-ylbut-1-en-2-yl]pyrazol-1-yl]oxypropan-1-amine
SMILESCC/C(=C(\c1ccccc1)c1cccs1)c1cnn(OCCCN(C)C)c1
InChIInChI=1S/C22H27N3OS/c1-4-20(19-16-23-25(17-19)26-14-9-13-24(2)3)22(21-12-8-15-27-21)18-10-6-5-7-11-18/h5-8,10-12,15-17H,4,9,13-14H2,1-3H3/b22-20-
InChIKeyPALCUEOCSNCHEH-XDOYNYLZSA-N
MW381.55 g/mol
LogP4.69
Rot. Bonds9

About N,N-dimethyl-3-[4-[(Z)-1-phenyl-1-thiophen-2-ylbut-1-en-2-yl]pyrazol-1-yl]oxypropan-1-amine

N,N-dimethyl-3-[4-[(Z)-1-phenyl-1-thiophen-2-ylbut-1-en-2-yl]pyrazol-1-yl]oxypropan-1-amine (PubChem CID 135054398) has the molecular formula C22H27N3OS and a molecular weight of 381.55 g/mol. Its IUPAC name is N,N-dimethyl-3-[4-[(Z)-1-phenyl-1-thiophen-2-ylbut-1-en-2-yl]pyrazol-1-yl]oxypropan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-[4-[(Z)-1-phenyl-1-thiophen-2-ylbut-1-en-2-yl]pyrazol-1-yl]oxypropan-1-amine
PubChem CID135054398
Molecular FormulaC22H27N3OS
Molecular Weight381.55 g/mol
Exact Mass381.19
IUPAC NameN,N-dimethyl-3-[4-[(Z)-1-phenyl-1-thiophen-2-ylbut-1-en-2-yl]pyrazol-1-yl]oxypropan-1-amine
SMILESCC/C(=C(\c1ccccc1)c1cccs1)c1cnn(OCCCN(C)C)c1
InChIInChI=1S/C22H27N3OS/c1-4-20(19-16-23-25(17-19)26-14-9-13-24(2)3)22(21-12-8-15-27-21)18-10-6-5-7-11-18/h5-8,10-12,15-17H,4,9,13-14H2,1-3H3/b22-20-
InChIKeyPALCUEOCSNCHEH-XDOYNYLZSA-N
XLogP4.69
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.55
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-3-[4-(1-phenyl-2-thiophen-2-ylbut-1-enyl)pyrazol-1-yl]oxypropan-1-amine
CID 49823303
N,N-dimethyl-3-[4-[(Z)-1-phenyl-2-thiophen-2-ylbut-1-enyl]pyrazol-1-yl]oxypropan-1-amine
CID 135053915
1-Phenylmethoxy-4-thiophen-2-ylpyrazole
CID 10658740

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[4-[(Z)-1-phenyl-1-thiophen-2-ylbut-1-en-2-yl]pyrazol-1-yl]oxypropan-1-amine?
The IUPAC name of N,N-dimethyl-3-[4-[(Z)-1-phenyl-1-thiophen-2-ylbut-1-en-2-yl]pyrazol-1-yl]oxypropan-1-amine (CID 135054398) is N,N-dimethyl-3-[4-[(Z)-1-phenyl-1-thiophen-2-ylbut-1-en-2-yl]pyrazol-1-yl]oxypropan-1-amine.
What is the SMILES notation for N,N-dimethyl-3-[4-[(Z)-1-phenyl-1-thiophen-2-ylbut-1-en-2-yl]pyrazol-1-yl]oxypropan-1-amine?
The canonical SMILES for N,N-dimethyl-3-[4-[(Z)-1-phenyl-1-thiophen-2-ylbut-1-en-2-yl]pyrazol-1-yl]oxypropan-1-amine is CC/C(=C(\c1ccccc1)c1cccs1)c1cnn(OCCCN(C)C)c1.
What is the InChIKey of N,N-dimethyl-3-[4-[(Z)-1-phenyl-1-thiophen-2-ylbut-1-en-2-yl]pyrazol-1-yl]oxypropan-1-amine?
The InChIKey is PALCUEOCSNCHEH-XDOYNYLZSA-N. The full InChI is InChI=1S/C22H27N3OS/c1-4-20(19-16-23-25(17-19)26-14-9-13-24(2)3)22(21-12-8-15-27-21)18-10-6-5-7-11-18/h5-8,10-12,15-17H,4,9,13-14H2,1-3H3/b22-20-.
What are the key properties of N,N-dimethyl-3-[4-[(Z)-1-phenyl-1-thiophen-2-ylbut-1-en-2-yl]pyrazol-1-yl]oxypropan-1-amine?
N,N-dimethyl-3-[4-[(Z)-1-phenyl-1-thiophen-2-ylbut-1-en-2-yl]pyrazol-1-yl]oxypropan-1-amine has a molecular weight of 381.55 g/mol, XLogP of 4.69, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[4-[(Z)-1-phenyl-1-thiophen-2-ylbut-1-en-2-yl]pyrazol-1-yl]oxypropan-1-amine is sourced from PubChem (CID 135054398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).