(E)-N-[2-(3,5-dicyclopropylpyrazol-1-yl)ethyl]-3-thiophen-2-ylprop-2-enamide

C18H21N3OS — CID 121139199

IUPAC(E)-N-[2-(3,5-dicyclopropylpyrazol-1-yl)ethyl]-3-thiophen-2-ylprop-2-enamide
SMILESO=C(/C=C/c1cccs1)NCCn1nc(C2CC2)cc1C1CC1
InChIInChI=1S/C18H21N3OS/c22-18(8-7-15-2-1-11-23-15)19-9-10-21-17(14-5-6-14)12-16(20-21)13-3-4-13/h1-2,7-8,11-14H,3-6,9-10H2,(H,19,22)/b8-7+
InChIKeyHAGBVPRVSACAOY-BQYQJAHWSA-N
MW327.45 g/mol
LogP3.53
Rot. Bonds7

About (E)-N-[2-(3,5-dicyclopropylpyrazol-1-yl)ethyl]-3-thiophen-2-ylprop-2-enamide

(E)-N-[2-(3,5-dicyclopropylpyrazol-1-yl)ethyl]-3-thiophen-2-ylprop-2-enamide (PubChem CID 121139199) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is (E)-N-[2-(3,5-dicyclopropylpyrazol-1-yl)ethyl]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(3,5-dicyclopropylpyrazol-1-yl)ethyl]-3-thiophen-2-ylprop-2-enamide
PubChem CID121139199
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name(E)-N-[2-(3,5-dicyclopropylpyrazol-1-yl)ethyl]-3-thiophen-2-ylprop-2-enamide
SMILESO=C(/C=C/c1cccs1)NCCn1nc(C2CC2)cc1C1CC1
InChIInChI=1S/C18H21N3OS/c22-18(8-7-15-2-1-11-23-15)19-9-10-21-17(14-5-6-14)12-16(20-21)13-3-4-13/h1-2,7-8,11-14H,3-6,9-10H2,(H,19,22)/b8-7+
InChIKeyHAGBVPRVSACAOY-BQYQJAHWSA-N
XLogP3.53
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(3,5-dicyclopropylpyrazol-1-yl)ethyl]-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-[2-(3,5-dicyclopropylpyrazol-1-yl)ethyl]-3-thiophen-2-ylprop-2-enamide (CID 121139199) is (E)-N-[2-(3,5-dicyclopropylpyrazol-1-yl)ethyl]-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-(3,5-dicyclopropylpyrazol-1-yl)ethyl]-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-[2-(3,5-dicyclopropylpyrazol-1-yl)ethyl]-3-thiophen-2-ylprop-2-enamide is O=C(/C=C/c1cccs1)NCCn1nc(C2CC2)cc1C1CC1.
What is the InChIKey of (E)-N-[2-(3,5-dicyclopropylpyrazol-1-yl)ethyl]-3-thiophen-2-ylprop-2-enamide?
The InChIKey is HAGBVPRVSACAOY-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H21N3OS/c22-18(8-7-15-2-1-11-23-15)19-9-10-21-17(14-5-6-14)12-16(20-21)13-3-4-13/h1-2,7-8,11-14H,3-6,9-10H2,(H,19,22)/b8-7+.
What are the key properties of (E)-N-[2-(3,5-dicyclopropylpyrazol-1-yl)ethyl]-3-thiophen-2-ylprop-2-enamide?
(E)-N-[2-(3,5-dicyclopropylpyrazol-1-yl)ethyl]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 327.45 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(3,5-dicyclopropylpyrazol-1-yl)ethyl]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 121139199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).