N'-[4-(1,3-dithian-2-yl)benzoyl]-4-hydroxy-1-phenylpyrazole-3-carbohydrazide

C21H20N4O3S2 — CID 46657592

IUPACN'-[4-(1,3-dithian-2-yl)benzoyl]-4-hydroxy-1-phenylpyrazole-3-carbohydrazide
SMILESO=C(NNC(=O)c1nn(-c2ccccc2)cc1O)c1ccc(C2SCCCS2)cc1
InChIInChI=1S/C21H20N4O3S2/c26-17-13-25(16-5-2-1-3-6-16)24-18(17)20(28)23-22-19(27)14-7-9-15(10-8-14)21-29-11-4-12-30-21/h1-3,5-10,13,21,26H,4,11-12H2,(H,22,27)(H,23,28)
InChIKeyZXEJMGHKZDUSRE-UHFFFAOYSA-N
MW440.55 g/mol
LogP3.52
Rot. Bonds4

About N'-[4-(1,3-dithian-2-yl)benzoyl]-4-hydroxy-1-phenylpyrazole-3-carbohydrazide

N'-[4-(1,3-dithian-2-yl)benzoyl]-4-hydroxy-1-phenylpyrazole-3-carbohydrazide (PubChem CID 46657592) has the molecular formula C21H20N4O3S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is N'-[4-(1,3-dithian-2-yl)benzoyl]-4-hydroxy-1-phenylpyrazole-3-carbohydrazide.

Molecular Properties

Compound NameN'-[4-(1,3-dithian-2-yl)benzoyl]-4-hydroxy-1-phenylpyrazole-3-carbohydrazide
PubChem CID46657592
Molecular FormulaC21H20N4O3S2
Molecular Weight440.55 g/mol
Exact Mass440.10
IUPAC NameN'-[4-(1,3-dithian-2-yl)benzoyl]-4-hydroxy-1-phenylpyrazole-3-carbohydrazide
SMILESO=C(NNC(=O)c1nn(-c2ccccc2)cc1O)c1ccc(C2SCCCS2)cc1
InChIInChI=1S/C21H20N4O3S2/c26-17-13-25(16-5-2-1-3-6-16)24-18(17)20(28)23-22-19(27)14-7-9-15(10-8-14)21-29-11-4-12-30-21/h1-3,5-10,13,21,26H,4,11-12H2,(H,22,27)(H,23,28)
InChIKeyZXEJMGHKZDUSRE-UHFFFAOYSA-N
XLogP3.52
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N'-(1,3-benzodioxole-5-carbonyl)-4-hydroxy-1-phenylpyrazole-3-carbohydrazide
CID 17419223
4-hydroxy-1-phenyl-N'-(thiophene-3-carbonyl)pyrazole-3-carbohydrazide
CID 9452480
4-hydroxy-1-phenyl-N'-(4-prop-2-enoxybenzoyl)pyrazole-3-carbohydrazide
CID 46578325
4-(1,3-dithian-2-yl)-N'-[2-(2-oxo-1-pyridinyl)acetyl]benzohydrazide
CID 9078340
N'-[2-(4-chlorophenyl)acetyl]-4-hydroxy-1-phenylpyrazole-3-carbohydrazide
CID 17483063
N'-(cyclohex-3-ene-1-carbonyl)-4-hydroxy-1-phenylpyrazole-3-carbohydrazide
CID 51276609
N'-(4-amino-3-nitrobenzoyl)-4-hydroxy-1-phenylpyrazole-3-carbohydrazide
CID 46657614
N-[3-[[(4-hydroxy-1-phenylpyrazole-3-carbonyl)amino]carbamoyl]phenyl]oxolane-2-carboxamide
CID 46643393
4-hydroxy-N'-[2-(1H-indol-3-yl)acetyl]-1-phenylpyrazole-3-carbohydrazide
CID 51186249
N'-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-4-hydroxy-1-phenylpyrazole-3-carbohydrazide
CID 51186275
[4-[4-(1,3-dithian-2-yl)benzoyl]piperazin-1-yl]-phenylmethanone
CID 32758997
4-hydroxy-N'-pentanoyl-1-phenylpyrazole-3-carbohydrazide
CID 17478623

Frequently Asked Questions

What is the IUPAC name of N'-[4-(1,3-dithian-2-yl)benzoyl]-4-hydroxy-1-phenylpyrazole-3-carbohydrazide?
The IUPAC name of N'-[4-(1,3-dithian-2-yl)benzoyl]-4-hydroxy-1-phenylpyrazole-3-carbohydrazide (CID 46657592) is N'-[4-(1,3-dithian-2-yl)benzoyl]-4-hydroxy-1-phenylpyrazole-3-carbohydrazide.
What is the SMILES notation for N'-[4-(1,3-dithian-2-yl)benzoyl]-4-hydroxy-1-phenylpyrazole-3-carbohydrazide?
The canonical SMILES for N'-[4-(1,3-dithian-2-yl)benzoyl]-4-hydroxy-1-phenylpyrazole-3-carbohydrazide is O=C(NNC(=O)c1nn(-c2ccccc2)cc1O)c1ccc(C2SCCCS2)cc1.
What is the InChIKey of N'-[4-(1,3-dithian-2-yl)benzoyl]-4-hydroxy-1-phenylpyrazole-3-carbohydrazide?
The InChIKey is ZXEJMGHKZDUSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S2/c26-17-13-25(16-5-2-1-3-6-16)24-18(17)20(28)23-22-19(27)14-7-9-15(10-8-14)21-29-11-4-12-30-21/h1-3,5-10,13,21,26H,4,11-12H2,(H,22,27)(H,23,28).
What are the key properties of N'-[4-(1,3-dithian-2-yl)benzoyl]-4-hydroxy-1-phenylpyrazole-3-carbohydrazide?
N'-[4-(1,3-dithian-2-yl)benzoyl]-4-hydroxy-1-phenylpyrazole-3-carbohydrazide has a molecular weight of 440.55 g/mol, XLogP of 3.52, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(1,3-dithian-2-yl)benzoyl]-4-hydroxy-1-phenylpyrazole-3-carbohydrazide is sourced from PubChem (CID 46657592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).