N'-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]-2-fluorobenzohydrazide

C20H17FN4O3 — CID 51274472

IUPACN'-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]-2-fluorobenzohydrazide
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)NNC(=O)c1ccccc1F
InChIInChI=1S/C20H17FN4O3/c1-12-17(13(2)25(24-12)14-8-4-3-5-9-14)18(26)20(28)23-22-19(27)15-10-6-7-11-16(15)21/h3-11H,1-2H3,(H,22,27)(H,23,28)
InChIKeyMQBWITKAGPYETE-UHFFFAOYSA-N
MW380.38 g/mol
LogP2.27
Rot. Bonds4

About N'-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]-2-fluorobenzohydrazide

N'-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]-2-fluorobenzohydrazide (PubChem CID 51274472) has the molecular formula C20H17FN4O3 and a molecular weight of 380.38 g/mol. Its IUPAC name is N'-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]-2-fluorobenzohydrazide.

Molecular Properties

Compound NameN'-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]-2-fluorobenzohydrazide
PubChem CID51274472
Molecular FormulaC20H17FN4O3
Molecular Weight380.38 g/mol
Exact Mass380.13
IUPAC NameN'-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]-2-fluorobenzohydrazide
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)NNC(=O)c1ccccc1F
InChIInChI=1S/C20H17FN4O3/c1-12-17(13(2)25(24-12)14-8-4-3-5-9-14)18(26)20(28)23-22-19(27)15-10-6-7-11-16(15)21/h3-11H,1-2H3,(H,22,27)(H,23,28)
InChIKeyMQBWITKAGPYETE-UHFFFAOYSA-N
XLogP2.27
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-(2-fluorobenzoyl)-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbohydrazide
CID 26246659
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-fluorobenzamide
CID 51275491
N'-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]pyridine-3-carbohydrazide
CID 46651724
N-(2-aminoethyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 119382148
2-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]-N-[(4-methylphenyl)methyl]benzamide
CID 55493349
3-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]-5-fluoro-4-methylbenzamide
CID 55784945
3,5-dimethyl-1-phenyl-N-(2-sulfanylethyl)pyrazole-4-carboxamide
CID 13170727
N-(3,4-difluorophenyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 26245099
N'-(1,3-diphenylpyrazole-4-carbonyl)-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbohydrazide
CID 55381258
N-[5-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]-2-fluorophenyl]prop-2-enamide
CID 139005653
N-(2,5-difluorophenyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 26244719
2-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-2-oxoacetic acid
CID 82133196

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]-2-fluorobenzohydrazide?
The IUPAC name of N'-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]-2-fluorobenzohydrazide (CID 51274472) is N'-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]-2-fluorobenzohydrazide.
What is the SMILES notation for N'-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]-2-fluorobenzohydrazide?
The canonical SMILES for N'-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]-2-fluorobenzohydrazide is Cc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)NNC(=O)c1ccccc1F.
What is the InChIKey of N'-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]-2-fluorobenzohydrazide?
The InChIKey is MQBWITKAGPYETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O3/c1-12-17(13(2)25(24-12)14-8-4-3-5-9-14)18(26)20(28)23-22-19(27)15-10-6-7-11-16(15)21/h3-11H,1-2H3,(H,22,27)(H,23,28).
What are the key properties of N'-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]-2-fluorobenzohydrazide?
N'-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]-2-fluorobenzohydrazide has a molecular weight of 380.38 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]-2-fluorobenzohydrazide is sourced from PubChem (CID 51274472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).