3-[(2Z)-2-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]hydrazinyl]benzoate

C21H15N4O2S- — CID 7417340

IUPAC3-[(2Z)-2-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]hydrazinyl]benzoate
SMILESO=C([O-])c1cccc(N/N=C\c2cn(-c3ccccc3)nc2-c2cccs2)c1
InChIInChI=1S/C21H16N4O2S/c26-21(27)15-6-4-7-17(12-15)23-22-13-16-14-25(18-8-2-1-3-9-18)24-20(16)19-10-5-11-28-19/h1-14,23H,(H,26,27)/p-1/b22-13-
InChIKeyPESAKLYUWLBBTB-XKZIYDEJSA-M
MW387.44 g/mol
LogP3.41
Rot. Bonds6

About 3-[(2Z)-2-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]hydrazinyl]benzoate

3-[(2Z)-2-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]hydrazinyl]benzoate (PubChem CID 7417340) has the molecular formula C21H15N4O2S- and a molecular weight of 387.44 g/mol. Its IUPAC name is 3-[(2Z)-2-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]hydrazinyl]benzoate.

Molecular Properties

Compound Name3-[(2Z)-2-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]hydrazinyl]benzoate
PubChem CID7417340
Molecular FormulaC21H15N4O2S-
Molecular Weight387.44 g/mol
Exact Mass387.09
IUPAC Name3-[(2Z)-2-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]hydrazinyl]benzoate
SMILESO=C([O-])c1cccc(N/N=C\c2cn(-c3ccccc3)nc2-c2cccs2)c1
InChIInChI=1S/C21H16N4O2S/c26-21(27)15-6-4-7-17(12-15)23-22-13-16-14-25(18-8-2-1-3-9-18)24-20(16)19-10-5-11-28-19/h1-14,23H,(H,26,27)/p-1/b22-13-
InChIKeyPESAKLYUWLBBTB-XKZIYDEJSA-M
XLogP3.41
TPSA82.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-phenyl-3-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]urea
CID 56727062
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CID 6180975
2,4,6-trichloro-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]aniline
CID 4555305
2-amino-N-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide
CID 21370941
3-phenyl-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]propanamide
CID 1283174
2-bromo-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide
CID 5151763
N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]furan-2-carboxamide
CID 1285189
2,4-dichloro-N-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide
CID 126372269
2-(2-methoxyanilino)-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]acetamide
CID 4641601
5-[2-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile
CID 71952798
1-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 2391067
N-(3-acetamidophenyl)-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 42282160

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-2-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]hydrazinyl]benzoate?
The IUPAC name of 3-[(2Z)-2-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]hydrazinyl]benzoate (CID 7417340) is 3-[(2Z)-2-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]hydrazinyl]benzoate.
What is the SMILES notation for 3-[(2Z)-2-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]hydrazinyl]benzoate?
The canonical SMILES for 3-[(2Z)-2-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]hydrazinyl]benzoate is O=C([O-])c1cccc(N/N=C\c2cn(-c3ccccc3)nc2-c2cccs2)c1.
What is the InChIKey of 3-[(2Z)-2-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]hydrazinyl]benzoate?
The InChIKey is PESAKLYUWLBBTB-XKZIYDEJSA-M. The full InChI is InChI=1S/C21H16N4O2S/c26-21(27)15-6-4-7-17(12-15)23-22-13-16-14-25(18-8-2-1-3-9-18)24-20(16)19-10-5-11-28-19/h1-14,23H,(H,26,27)/p-1/b22-13-.
What are the key properties of 3-[(2Z)-2-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]hydrazinyl]benzoate?
3-[(2Z)-2-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]hydrazinyl]benzoate has a molecular weight of 387.44 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-2-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]hydrazinyl]benzoate is sourced from PubChem (CID 7417340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).