3-pyridin-4-yl-N-[3-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]-1H-pyrazole-5-carboxamide

C22H16N4O2S — CID 134142990

IUPAC3-pyridin-4-yl-N-[3-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]-1H-pyrazole-5-carboxamide
SMILESO=C(/C=C/c1cccs1)c1cccc(NC(=O)c2cc(-c3ccncc3)n[nH]2)c1
InChIInChI=1S/C22H16N4O2S/c27-21(7-6-18-5-2-12-29-18)16-3-1-4-17(13-16)24-22(28)20-14-19(25-26-20)15-8-10-23-11-9-15/h1-14H,(H,24,28)(H,25,26)/b7-6+
InChIKeyCRAKGCQRUZJLIG-VOTSOKGWSA-N
MW400.46 g/mol
LogP4.68
Rot. Bonds6

About 3-pyridin-4-yl-N-[3-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]-1H-pyrazole-5-carboxamide

3-pyridin-4-yl-N-[3-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]-1H-pyrazole-5-carboxamide (PubChem CID 134142990) has the molecular formula C22H16N4O2S and a molecular weight of 400.46 g/mol. Its IUPAC name is 3-pyridin-4-yl-N-[3-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-pyridin-4-yl-N-[3-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]-1H-pyrazole-5-carboxamide
PubChem CID134142990
Molecular FormulaC22H16N4O2S
Molecular Weight400.46 g/mol
Exact Mass400.10
IUPAC Name3-pyridin-4-yl-N-[3-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]-1H-pyrazole-5-carboxamide
SMILESO=C(/C=C/c1cccs1)c1cccc(NC(=O)c2cc(-c3ccncc3)n[nH]2)c1
InChIInChI=1S/C22H16N4O2S/c27-21(7-6-18-5-2-12-29-18)16-3-1-4-17(13-16)24-22(28)20-14-19(25-26-20)15-8-10-23-11-9-15/h1-14H,(H,24,28)(H,25,26)/b7-6+
InChIKeyCRAKGCQRUZJLIG-VOTSOKGWSA-N
XLogP4.68
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-N-(pyridin-3-yl)-3-(thiophen-2-yl)-1H-pyrazole-4-carboxamide
CID 2999058
3-(5-Bromo-2-thienyl)-N'-(4-pyridinylmethylene)-1H-pyrazole-5-carbohydrazide
CID 6869559
3-(5-ME-2-Thienyl)-N'-(1-(4-pyridinyl)ethylidene)-1H-pyrazole-5-carbohydrazide
CID 5393006
(E)-3-(5-chlorothiophen-2-yl)-N'-(1-(pyridin-4-yl)ethylidene)-1H-pyrazole-5-carbohydrazide
CID 5392692
3-(5-Chlorothiophen-2-YL)-N'-[(Z)-(pyridin-3-YL)methylidene]-1H-pyrazole-5-carbohydrazide
CID 5392989
5-methyl-N-(3-{N-[(1-methyl-1H-pyrazol-3-yl)carbonyl]ethanehydrazonoyl}phenyl)-2-thiophenecarboxamide
CID 7308643
1-phenyl-N-(pyridin-4-yl)-3-(thiophen-2-yl)-1H-pyrazole-4-carboxamide
CID 5161671
N-hydroxy-5-(1-(2-oxo-2-(quinolin-8-ylamino)ethyl)-1H-pyrazol-3-yl)thiophene-2-carboxamide
CID 9977875
N-(4-(phenylsulfonyl)benzyl)-5-(pyridin-3-yl)-1H-pyrazole-3-carboxamide
CID 68277348
US9586948, Example 22
CID 117872182
3-pyridin-3-yl-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide
CID 127025178
5-methyl-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]-1,3-thiazole-2-carboxamide
CID 18621561

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-4-yl-N-[3-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-pyridin-4-yl-N-[3-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]-1H-pyrazole-5-carboxamide (CID 134142990) is 3-pyridin-4-yl-N-[3-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-pyridin-4-yl-N-[3-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-pyridin-4-yl-N-[3-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]-1H-pyrazole-5-carboxamide is O=C(/C=C/c1cccs1)c1cccc(NC(=O)c2cc(-c3ccncc3)n[nH]2)c1.
What is the InChIKey of 3-pyridin-4-yl-N-[3-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]-1H-pyrazole-5-carboxamide?
The InChIKey is CRAKGCQRUZJLIG-VOTSOKGWSA-N. The full InChI is InChI=1S/C22H16N4O2S/c27-21(7-6-18-5-2-12-29-18)16-3-1-4-17(13-16)24-22(28)20-14-19(25-26-20)15-8-10-23-11-9-15/h1-14H,(H,24,28)(H,25,26)/b7-6+.
What are the key properties of 3-pyridin-4-yl-N-[3-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]-1H-pyrazole-5-carboxamide?
3-pyridin-4-yl-N-[3-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]-1H-pyrazole-5-carboxamide has a molecular weight of 400.46 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-4-yl-N-[3-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 134142990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).