N'-[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-4-fluorobenzohydrazide

C21H18ClFN4O2 — CID 8870625

IUPACN'-[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-4-fluorobenzohydrazide
SMILESCc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)NNC(=O)c1ccc(F)cc1
InChIInChI=1S/C21H18ClFN4O2/c1-14-18(20(22)27(26-14)13-15-5-3-2-4-6-15)11-12-19(28)24-25-21(29)16-7-9-17(23)10-8-16/h2-12H,13H2,1H3,(H,24,28)(H,25,29)/b12-11+
InChIKeyLKKGJZYVTAAQAH-VAWYXSNFSA-N
MW412.85 g/mol
LogP3.51
Rot. Bonds5

About N'-[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-4-fluorobenzohydrazide

N'-[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-4-fluorobenzohydrazide (PubChem CID 8870625) has the molecular formula C21H18ClFN4O2 and a molecular weight of 412.85 g/mol. Its IUPAC name is N'-[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-4-fluorobenzohydrazide.

Molecular Properties

Compound NameN'-[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-4-fluorobenzohydrazide
PubChem CID8870625
Molecular FormulaC21H18ClFN4O2
Molecular Weight412.85 g/mol
Exact Mass412.11
IUPAC NameN'-[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-4-fluorobenzohydrazide
SMILESCc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)NNC(=O)c1ccc(F)cc1
InChIInChI=1S/C21H18ClFN4O2/c1-14-18(20(22)27(26-14)13-15-5-3-2-4-6-15)11-12-19(28)24-25-21(29)16-7-9-17(23)10-8-16/h2-12H,13H2,1H3,(H,24,28)(H,25,29)/b12-11+
InChIKeyLKKGJZYVTAAQAH-VAWYXSNFSA-N
XLogP3.51
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.85
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of N'-[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-4-fluorobenzohydrazide?
The IUPAC name of N'-[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-4-fluorobenzohydrazide (CID 8870625) is N'-[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-4-fluorobenzohydrazide.
What is the SMILES notation for N'-[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-4-fluorobenzohydrazide?
The canonical SMILES for N'-[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-4-fluorobenzohydrazide is Cc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)NNC(=O)c1ccc(F)cc1.
What is the InChIKey of N'-[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-4-fluorobenzohydrazide?
The InChIKey is LKKGJZYVTAAQAH-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H18ClFN4O2/c1-14-18(20(22)27(26-14)13-15-5-3-2-4-6-15)11-12-19(28)24-25-21(29)16-7-9-17(23)10-8-16/h2-12H,13H2,1H3,(H,24,28)(H,25,29)/b12-11+.
What are the key properties of N'-[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-4-fluorobenzohydrazide?
N'-[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-4-fluorobenzohydrazide has a molecular weight of 412.85 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-4-fluorobenzohydrazide is sourced from PubChem (CID 8870625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).