N'-[(E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]-4-fluorobenzohydrazide

C27H23FN4O4 — CID 55334060

IUPACN'-[(E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]-4-fluorobenzohydrazide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)NNC(=O)c2ccc(F)cc2)cc1OC
InChIInChI=1S/C27H23FN4O4/c1-35-23-14-10-19(16-24(23)36-2)26-20(17-32(31-26)22-6-4-3-5-7-22)11-15-25(33)29-30-27(34)18-8-12-21(28)13-9-18/h3-17H,1-2H3,(H,29,33)(H,30,34)/b15-11+
InChIKeyUKCPWBTYJHXWEZ-RVDMUPIBSA-N
MW486.50 g/mol
LogP4.17
Rot. Bonds7

About N'-[(E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]-4-fluorobenzohydrazide

N'-[(E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]-4-fluorobenzohydrazide (PubChem CID 55334060) has the molecular formula C27H23FN4O4 and a molecular weight of 486.50 g/mol. Its IUPAC name is N'-[(E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]-4-fluorobenzohydrazide.

Molecular Properties

Compound NameN'-[(E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]-4-fluorobenzohydrazide
PubChem CID55334060
Molecular FormulaC27H23FN4O4
Molecular Weight486.50 g/mol
Exact Mass486.17
IUPAC NameN'-[(E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]-4-fluorobenzohydrazide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)NNC(=O)c2ccc(F)cc2)cc1OC
InChIInChI=1S/C27H23FN4O4/c1-35-23-14-10-19(16-24(23)36-2)26-20(17-32(31-26)22-6-4-3-5-7-22)11-15-25(33)29-30-27(34)18-8-12-21(28)13-9-18/h3-17H,1-2H3,(H,29,33)(H,30,34)/b15-11+
InChIKeyUKCPWBTYJHXWEZ-RVDMUPIBSA-N
XLogP4.17
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-[[(E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-4-methoxybenzamide
CID 55783158
N'-benzoyl-3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carbohydrazide
CID 43012762
(E)-N-(cyclopropylmethyl)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 46543381
N-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]pyridine-4-carboxamide
CID 2369310
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 3979929
(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2360671
(E)-N-(3,5-dimethylphenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2558829
[1-(dimethylamino)-1-oxopropan-2-yl] (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 55389944
N'-[3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide
CID 4782873
(E)-1-(2,3-dihydroindol-1-yl)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
CID 2338764
(E)-N-(1-cyclopropylethyl)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-methylprop-2-enamide
CID 42942211
3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]prop-2-enamide
CID 4836554

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]-4-fluorobenzohydrazide?
The IUPAC name of N'-[(E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]-4-fluorobenzohydrazide (CID 55334060) is N'-[(E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]-4-fluorobenzohydrazide.
What is the SMILES notation for N'-[(E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]-4-fluorobenzohydrazide?
The canonical SMILES for N'-[(E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]-4-fluorobenzohydrazide is COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)NNC(=O)c2ccc(F)cc2)cc1OC.
What is the InChIKey of N'-[(E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]-4-fluorobenzohydrazide?
The InChIKey is UKCPWBTYJHXWEZ-RVDMUPIBSA-N. The full InChI is InChI=1S/C27H23FN4O4/c1-35-23-14-10-19(16-24(23)36-2)26-20(17-32(31-26)22-6-4-3-5-7-22)11-15-25(33)29-30-27(34)18-8-12-21(28)13-9-18/h3-17H,1-2H3,(H,29,33)(H,30,34)/b15-11+.
What are the key properties of N'-[(E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]-4-fluorobenzohydrazide?
N'-[(E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]-4-fluorobenzohydrazide has a molecular weight of 486.50 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]-4-fluorobenzohydrazide is sourced from PubChem (CID 55334060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).