3-(4-bromophenyl)-N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-1H-pyrazole-5-carbohydrazide

C16H17BrN4O4S — CID 55463127

IUPAC3-(4-bromophenyl)-N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-1H-pyrazole-5-carbohydrazide
SMILESO=C(CC1CCS(=O)(=O)C1)NNC(=O)c1cc(-c2ccc(Br)cc2)n[nH]1
InChIInChI=1S/C16H17BrN4O4S/c17-12-3-1-11(2-4-12)13-8-14(19-18-13)16(23)21-20-15(22)7-10-5-6-26(24,25)9-10/h1-4,8,10H,5-7,9H2,(H,18,19)(H,20,22)(H,21,23)
InChIKeyZYCMMPUJTLVUNC-UHFFFAOYSA-N
MW441.31 g/mol
LogP1.42
Rot. Bonds4

About 3-(4-bromophenyl)-N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-1H-pyrazole-5-carbohydrazide

3-(4-bromophenyl)-N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-1H-pyrazole-5-carbohydrazide (PubChem CID 55463127) has the molecular formula C16H17BrN4O4S and a molecular weight of 441.31 g/mol. Its IUPAC name is 3-(4-bromophenyl)-N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-1H-pyrazole-5-carbohydrazide.

Molecular Properties

Compound Name3-(4-bromophenyl)-N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-1H-pyrazole-5-carbohydrazide
PubChem CID55463127
Molecular FormulaC16H17BrN4O4S
Molecular Weight441.31 g/mol
Exact Mass440.02
IUPAC Name3-(4-bromophenyl)-N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-1H-pyrazole-5-carbohydrazide
SMILESO=C(CC1CCS(=O)(=O)C1)NNC(=O)c1cc(-c2ccc(Br)cc2)n[nH]1
InChIInChI=1S/C16H17BrN4O4S/c17-12-3-1-11(2-4-12)13-8-14(19-18-13)16(23)21-20-15(22)7-10-5-6-26(24,25)9-10/h1-4,8,10H,5-7,9H2,(H,18,19)(H,20,22)(H,21,23)
InChIKeyZYCMMPUJTLVUNC-UHFFFAOYSA-N
XLogP1.42
TPSA121.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.31
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]thiophene-2-carbohydrazide
CID 9154758
N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-4-phenylbenzohydrazide
CID 42888277
N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-5-(4-fluorophenyl)thiophene-2-carbohydrazide
CID 55408907
3-(4-bromophenyl)-N-cyclopropyl-1H-pyrazole-5-carboxamide
CID 9247830
N-(5-bromo-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 43806574
N-(5-bromo-2-pyridinyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 60712565
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
CID 55521667
N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-fluoro-4-methylbenzohydrazide
CID 8940088
N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-fluoro-4-methylbenzohydrazide
CID 8940091
1-(3-bromophenyl)-3-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]thiourea
CID 9238322
1-(3-bromophenyl)-3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]thiourea
CID 9238332
N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-4-propan-2-ylbenzohydrazide
CID 8938663

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-1H-pyrazole-5-carbohydrazide?
The IUPAC name of 3-(4-bromophenyl)-N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-1H-pyrazole-5-carbohydrazide (CID 55463127) is 3-(4-bromophenyl)-N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-1H-pyrazole-5-carbohydrazide.
What is the SMILES notation for 3-(4-bromophenyl)-N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-1H-pyrazole-5-carbohydrazide?
The canonical SMILES for 3-(4-bromophenyl)-N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-1H-pyrazole-5-carbohydrazide is O=C(CC1CCS(=O)(=O)C1)NNC(=O)c1cc(-c2ccc(Br)cc2)n[nH]1.
What is the InChIKey of 3-(4-bromophenyl)-N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-1H-pyrazole-5-carbohydrazide?
The InChIKey is ZYCMMPUJTLVUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4O4S/c17-12-3-1-11(2-4-12)13-8-14(19-18-13)16(23)21-20-15(22)7-10-5-6-26(24,25)9-10/h1-4,8,10H,5-7,9H2,(H,18,19)(H,20,22)(H,21,23).
What are the key properties of 3-(4-bromophenyl)-N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-1H-pyrazole-5-carbohydrazide?
3-(4-bromophenyl)-N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-1H-pyrazole-5-carbohydrazide has a molecular weight of 441.31 g/mol, XLogP of 1.42, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-1H-pyrazole-5-carbohydrazide is sourced from PubChem (CID 55463127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).