3-(dimethylamino)-N'-[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]benzohydrazide

C23H24FN5O2 — CID 30486986

IUPAC3-(dimethylamino)-N'-[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]benzohydrazide
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)NNC(=O)c1cccc(N(C)C)c1
InChIInChI=1S/C23H24FN5O2/c1-15-21(16(2)29(27-15)19-10-8-18(24)9-11-19)12-13-22(30)25-26-23(31)17-6-5-7-20(14-17)28(3)4/h5-14H,1-4H3,(H,25,30)(H,26,31)/b13-12+
InChIKeyQBHYVNZNCQASST-OUKQBFOZSA-N
MW421.48 g/mol
LogP3.17
Rot. Bonds5

About 3-(dimethylamino)-N'-[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]benzohydrazide

3-(dimethylamino)-N'-[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]benzohydrazide (PubChem CID 30486986) has the molecular formula C23H24FN5O2 and a molecular weight of 421.48 g/mol. Its IUPAC name is 3-(dimethylamino)-N'-[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]benzohydrazide.

Molecular Properties

Compound Name3-(dimethylamino)-N'-[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]benzohydrazide
PubChem CID30486986
Molecular FormulaC23H24FN5O2
Molecular Weight421.48 g/mol
Exact Mass421.19
IUPAC Name3-(dimethylamino)-N'-[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]benzohydrazide
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)NNC(=O)c1cccc(N(C)C)c1
InChIInChI=1S/C23H24FN5O2/c1-15-21(16(2)29(27-15)19-10-8-18(24)9-11-19)12-13-22(30)25-26-23(31)17-6-5-7-20(14-17)28(3)4/h5-14H,1-4H3,(H,25,30)(H,26,31)/b13-12+
InChIKeyQBHYVNZNCQASST-OUKQBFOZSA-N
XLogP3.17
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N'-[3-(dimethylamino)benzoyl]-1-(4-fluorophenyl)-3-methylpyrazole-4-carbohydrazide
CID 27606125
(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(3-methoxyphenyl)prop-2-enamide
CID 26914489
(E)-N-(5-fluoro-2-methylphenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 7961498
N'-[3-(dimethylamino)benzoyl]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbohydrazide
CID 24616339
(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 47102587
N'-[3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]-1H-pyrrole-2-carbohydrazide
CID 78812955
N-(3,4-dichlorophenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 4968997
(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(2-hydroxyethyl)-N-methylprop-2-enamide
CID 110886170
S-[2-[[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56579927
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(3-fluorophenyl)prop-2-enamide
CID 26086463
N'-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-(dimethylamino)benzohydrazide
CID 26184751
(E)-N-(2,4-difluorophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 26359677

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-N'-[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]benzohydrazide?
The IUPAC name of 3-(dimethylamino)-N'-[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]benzohydrazide (CID 30486986) is 3-(dimethylamino)-N'-[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]benzohydrazide.
What is the SMILES notation for 3-(dimethylamino)-N'-[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]benzohydrazide?
The canonical SMILES for 3-(dimethylamino)-N'-[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]benzohydrazide is Cc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)NNC(=O)c1cccc(N(C)C)c1.
What is the InChIKey of 3-(dimethylamino)-N'-[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]benzohydrazide?
The InChIKey is QBHYVNZNCQASST-OUKQBFOZSA-N. The full InChI is InChI=1S/C23H24FN5O2/c1-15-21(16(2)29(27-15)19-10-8-18(24)9-11-19)12-13-22(30)25-26-23(31)17-6-5-7-20(14-17)28(3)4/h5-14H,1-4H3,(H,25,30)(H,26,31)/b13-12+.
What are the key properties of 3-(dimethylamino)-N'-[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]benzohydrazide?
3-(dimethylamino)-N'-[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]benzohydrazide has a molecular weight of 421.48 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-N'-[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]benzohydrazide is sourced from PubChem (CID 30486986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).