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

C18H20ClFN4O2 — CID 8870632

IUPACN'-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-4-fluorobenzohydrazide
SMILESCCCCn1nc(C)c(/C=C/C(=O)NNC(=O)c2ccc(F)cc2)c1Cl
InChIInChI=1S/C18H20ClFN4O2/c1-3-4-11-24-17(19)15(12(2)23-24)9-10-16(25)21-22-18(26)13-5-7-14(20)8-6-13/h5-10H,3-4,11H2,1-2H3,(H,21,25)(H,22,26)/b10-9+
InChIKeyBYAOGQFVEQLYNN-MDZDMXLPSA-N
MW378.84 g/mol
LogP3.26
Rot. Bonds6

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

N'-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-4-fluorobenzohydrazide (PubChem CID 8870632) has the molecular formula C18H20ClFN4O2 and a molecular weight of 378.84 g/mol. Its IUPAC name is N'-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-4-fluorobenzohydrazide.

Molecular Properties

Compound NameN'-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-4-fluorobenzohydrazide
PubChem CID8870632
Molecular FormulaC18H20ClFN4O2
Molecular Weight378.84 g/mol
Exact Mass378.13
IUPAC NameN'-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-4-fluorobenzohydrazide
SMILESCCCCn1nc(C)c(/C=C/C(=O)NNC(=O)c2ccc(F)cc2)c1Cl
InChIInChI=1S/C18H20ClFN4O2/c1-3-4-11-24-17(19)15(12(2)23-24)9-10-16(25)21-22-18(26)13-5-7-14(20)8-6-13/h5-10H,3-4,11H2,1-2H3,(H,21,25)(H,22,26)/b10-9+
InChIKeyBYAOGQFVEQLYNN-MDZDMXLPSA-N
XLogP3.26
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.84
LogP ≤ 53.26
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-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-4-fluorobenzohydrazide?
The IUPAC name of N'-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-4-fluorobenzohydrazide (CID 8870632) is N'-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-4-fluorobenzohydrazide.
What is the SMILES notation for N'-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-4-fluorobenzohydrazide?
The canonical SMILES for N'-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-4-fluorobenzohydrazide is CCCCn1nc(C)c(/C=C/C(=O)NNC(=O)c2ccc(F)cc2)c1Cl.
What is the InChIKey of N'-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-4-fluorobenzohydrazide?
The InChIKey is BYAOGQFVEQLYNN-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H20ClFN4O2/c1-3-4-11-24-17(19)15(12(2)23-24)9-10-16(25)21-22-18(26)13-5-7-14(20)8-6-13/h5-10H,3-4,11H2,1-2H3,(H,21,25)(H,22,26)/b10-9+.
What are the key properties of N'-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-4-fluorobenzohydrazide?
N'-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-4-fluorobenzohydrazide has a molecular weight of 378.84 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-4-fluorobenzohydrazide is sourced from PubChem (CID 8870632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).