2-chloro-N-[2-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide

C20H17Cl2N5O2 — CID 20846835

IUPAC2-chloro-N-[2-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)CNC(=O)c1ccccc1Cl
InChIInChI=1S/C20H17Cl2N5O2/c1-13-16(19(22)27(26-13)14-7-3-2-4-8-14)11-24-25-18(28)12-23-20(29)15-9-5-6-10-17(15)21/h2-11H,12H2,1H3,(H,23,29)(H,25,28)/b24-11+
InChIKeyPTQJPIFHXHLRLI-BHGWPJFGSA-N
MW430.30 g/mol
LogP3.37
Rot. Bonds6

About 2-chloro-N-[2-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide

2-chloro-N-[2-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide (PubChem CID 20846835) has the molecular formula C20H17Cl2N5O2 and a molecular weight of 430.30 g/mol. Its IUPAC name is 2-chloro-N-[2-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
PubChem CID20846835
Molecular FormulaC20H17Cl2N5O2
Molecular Weight430.30 g/mol
Exact Mass429.08
IUPAC Name2-chloro-N-[2-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)CNC(=O)c1ccccc1Cl
InChIInChI=1S/C20H17Cl2N5O2/c1-13-16(19(22)27(26-13)14-7-3-2-4-8-14)11-24-25-18(28)12-23-20(29)15-9-5-6-10-17(15)21/h2-11H,12H2,1H3,(H,23,29)(H,25,28)/b24-11+
InChIKeyPTQJPIFHXHLRLI-BHGWPJFGSA-N
XLogP3.37
TPSA88.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.30
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-n-pentyl-1H-pyrazole-3-carboxamide
CID 9868408
Dipeptidyl nitrile inhibitor, 23
CID 44224133
N-(4-chlorophenyl)-5-methyl-2-[(4-methylphenyl)methyl]-3-pyrazolecarboxamide
CID 2747052
N-(2-chlorophenyl)-5-methyl-2-[(4-methylphenyl)methyl]pyrazole-3-carboxamide
CID 2747053
Dipeptidyl nitrile inhibitor, 19
CID 44224129
Dipeptidyl nitrile inhibitor, 24
CID 44224134
5H-1-benzazepin-5-ylidene acetamide, 1w
CID 44520871
N-(2-Chloro-4-Fluorobenzyl)-4-[(3,5-Dimethyl-1h-Pyrazol-1-Yl)methyl]benzamide
CID 91820715
3-cyclopropyl-N-[2-(2-ethylanilino)-2-oxoethyl]-1-phenylpyrazole-5-carboxamide
CID 9205925
N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-fluorobenzamide
CID 6865415
2-chloro-N-[3-[2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]hydrazinyl]-3-oxopropyl]benzamide
CID 7969446
4-chloro-N-[(E)-1-[3-[(3-fluorobenzoyl)amino]phenyl]ethylideneamino]-2,5-dimethylpyrazole-3-carboxamide
CID 5433155

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
The IUPAC name of 2-chloro-N-[2-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide (CID 20846835) is 2-chloro-N-[2-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide.
What is the SMILES notation for 2-chloro-N-[2-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
The canonical SMILES for 2-chloro-N-[2-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide is Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)CNC(=O)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[2-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
The InChIKey is PTQJPIFHXHLRLI-BHGWPJFGSA-N. The full InChI is InChI=1S/C20H17Cl2N5O2/c1-13-16(19(22)27(26-13)14-7-3-2-4-8-14)11-24-25-18(28)12-23-20(29)15-9-5-6-10-17(15)21/h2-11H,12H2,1H3,(H,23,29)(H,25,28)/b24-11+.
What are the key properties of 2-chloro-N-[2-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
2-chloro-N-[2-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide has a molecular weight of 430.30 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide is sourced from PubChem (CID 20846835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).