(E)-3-(1-phenylpyrazol-4-yl)-N,N-bis(thiophen-2-ylmethyl)prop-2-enamide

C22H19N3OS2 — CID 31839809

IUPAC(E)-3-(1-phenylpyrazol-4-yl)-N,N-bis(thiophen-2-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1cnn(-c2ccccc2)c1)N(Cc1cccs1)Cc1cccs1
InChIInChI=1S/C22H19N3OS2/c26-22(11-10-18-14-23-25(15-18)19-6-2-1-3-7-19)24(16-20-8-4-12-27-20)17-21-9-5-13-28-21/h1-15H,16-17H2/b11-10+
InChIKeyDZTHHPOAMSEGBA-ZHACJKMWSA-N
MW405.55 g/mol
LogP5.24
Rot. Bonds7

About (E)-3-(1-phenylpyrazol-4-yl)-N,N-bis(thiophen-2-ylmethyl)prop-2-enamide

(E)-3-(1-phenylpyrazol-4-yl)-N,N-bis(thiophen-2-ylmethyl)prop-2-enamide (PubChem CID 31839809) has the molecular formula C22H19N3OS2 and a molecular weight of 405.55 g/mol. Its IUPAC name is (E)-3-(1-phenylpyrazol-4-yl)-N,N-bis(thiophen-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-phenylpyrazol-4-yl)-N,N-bis(thiophen-2-ylmethyl)prop-2-enamide
PubChem CID31839809
Molecular FormulaC22H19N3OS2
Molecular Weight405.55 g/mol
Exact Mass405.10
IUPAC Name(E)-3-(1-phenylpyrazol-4-yl)-N,N-bis(thiophen-2-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1cnn(-c2ccccc2)c1)N(Cc1cccs1)Cc1cccs1
InChIInChI=1S/C22H19N3OS2/c26-22(11-10-18-14-23-25(15-18)19-6-2-1-3-7-19)24(16-20-8-4-12-27-20)17-21-9-5-13-28-21/h1-15H,16-17H2/b11-10+
InChIKeyDZTHHPOAMSEGBA-ZHACJKMWSA-N
XLogP5.24
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.55
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-methylphenyl)-N,N-bis(thiophen-2-ylmethyl)prop-2-enamide
CID 31837807
(E)-N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 46534299
(E)-N-[(5-bromothiophen-2-yl)methyl]-N-methyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 55414593
(E)-N-benzyl-N-cyclopropyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 38271246
(Z)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 170877893
3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 169482421
(E)-N-(1-hydroxypropan-2-yl)-N-methyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 109388413
N-[(Z)-(1-phenylpyrazol-4-yl)methylideneamino]-2-thiophen-2-ylacetamide
CID 8982260
(E)-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 9144010
N-ethyl-3-(furan-3-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 123311433
1-(3-chlorophenyl)-N,N-bis(thiophen-2-ylmethyl)pyrazole-4-carboxamide
CID 55875521
(E)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-ol
CID 22631090

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-phenylpyrazol-4-yl)-N,N-bis(thiophen-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-(1-phenylpyrazol-4-yl)-N,N-bis(thiophen-2-ylmethyl)prop-2-enamide (CID 31839809) is (E)-3-(1-phenylpyrazol-4-yl)-N,N-bis(thiophen-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1-phenylpyrazol-4-yl)-N,N-bis(thiophen-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(1-phenylpyrazol-4-yl)-N,N-bis(thiophen-2-ylmethyl)prop-2-enamide is O=C(/C=C/c1cnn(-c2ccccc2)c1)N(Cc1cccs1)Cc1cccs1.
What is the InChIKey of (E)-3-(1-phenylpyrazol-4-yl)-N,N-bis(thiophen-2-ylmethyl)prop-2-enamide?
The InChIKey is DZTHHPOAMSEGBA-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H19N3OS2/c26-22(11-10-18-14-23-25(15-18)19-6-2-1-3-7-19)24(16-20-8-4-12-27-20)17-21-9-5-13-28-21/h1-15H,16-17H2/b11-10+.
What are the key properties of (E)-3-(1-phenylpyrazol-4-yl)-N,N-bis(thiophen-2-ylmethyl)prop-2-enamide?
(E)-3-(1-phenylpyrazol-4-yl)-N,N-bis(thiophen-2-ylmethyl)prop-2-enamide has a molecular weight of 405.55 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-phenylpyrazol-4-yl)-N,N-bis(thiophen-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 31839809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).