3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N'-[2-(4-methylphenoxy)acetyl]prop-2-enehydrazide

C20H25ClN4O3 — CID 78780541

IUPAC3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N'-[2-(4-methylphenoxy)acetyl]prop-2-enehydrazide
SMILESCCCCn1nc(C)c(C=CC(=O)NNC(=O)COc2ccc(C)cc2)c1Cl
InChIInChI=1S/C20H25ClN4O3/c1-4-5-12-25-20(21)17(15(3)24-25)10-11-18(26)22-23-19(27)13-28-16-8-6-14(2)7-9-16/h6-11H,4-5,12-13H2,1-3H3,(H,22,26)(H,23,27)
InChIKeyPCJFVRAYKJTKBL-UHFFFAOYSA-N
MW404.90 g/mol
LogP3.19
Rot. Bonds8

About 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N'-[2-(4-methylphenoxy)acetyl]prop-2-enehydrazide

3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N'-[2-(4-methylphenoxy)acetyl]prop-2-enehydrazide (PubChem CID 78780541) has the molecular formula C20H25ClN4O3 and a molecular weight of 404.90 g/mol. Its IUPAC name is 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N'-[2-(4-methylphenoxy)acetyl]prop-2-enehydrazide.

Molecular Properties

Compound Name3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N'-[2-(4-methylphenoxy)acetyl]prop-2-enehydrazide
PubChem CID78780541
Molecular FormulaC20H25ClN4O3
Molecular Weight404.90 g/mol
Exact Mass404.16
IUPAC Name3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N'-[2-(4-methylphenoxy)acetyl]prop-2-enehydrazide
SMILESCCCCn1nc(C)c(C=CC(=O)NNC(=O)COc2ccc(C)cc2)c1Cl
InChIInChI=1S/C20H25ClN4O3/c1-4-5-12-25-20(21)17(15(3)24-25)10-11-18(26)22-23-19(27)13-28-16-8-6-14(2)7-9-16/h6-11H,4-5,12-13H2,1-3H3,(H,22,26)(H,23,27)
InChIKeyPCJFVRAYKJTKBL-UHFFFAOYSA-N
XLogP3.19
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 53.19
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'}

Analyze 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N'-[2-(4-methylphenoxy)acetyl]prop-2-enehydrazide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]prop-2-enamide
CID 33426890
N'-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-4-oxo-3H-phthalazine-1-carbohydrazide
CID 26832262
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2-methylphenyl)methyl]prop-2-enamide
CID 9092928
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(1-methoxypropan-2-yl)prop-2-enamide
CID 51144224
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide
CID 26358254
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide
CID 26586348
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(1-hydroxybutan-2-yl)prop-2-enamide
CID 110886394
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 42999695
3-(2-chlorophenyl)-N'-[2-(4-methylphenoxy)acetyl]prop-2-enehydrazide
CID 4507139
[2-oxo-2-(phenylcarbamoylamino)ethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 8987117
N'-[(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoyl]-4-methylbenzohydrazide
CID 9366136
tert-butyl N-[2-[3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoylamino]-2-methylpropyl]carbamate
CID 72686470

Frequently Asked Questions

What is the IUPAC name of 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N'-[2-(4-methylphenoxy)acetyl]prop-2-enehydrazide?
The IUPAC name of 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N'-[2-(4-methylphenoxy)acetyl]prop-2-enehydrazide (CID 78780541) is 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N'-[2-(4-methylphenoxy)acetyl]prop-2-enehydrazide.
What is the SMILES notation for 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N'-[2-(4-methylphenoxy)acetyl]prop-2-enehydrazide?
The canonical SMILES for 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N'-[2-(4-methylphenoxy)acetyl]prop-2-enehydrazide is CCCCn1nc(C)c(C=CC(=O)NNC(=O)COc2ccc(C)cc2)c1Cl.
What is the InChIKey of 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N'-[2-(4-methylphenoxy)acetyl]prop-2-enehydrazide?
The InChIKey is PCJFVRAYKJTKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O3/c1-4-5-12-25-20(21)17(15(3)24-25)10-11-18(26)22-23-19(27)13-28-16-8-6-14(2)7-9-16/h6-11H,4-5,12-13H2,1-3H3,(H,22,26)(H,23,27).
What are the key properties of 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N'-[2-(4-methylphenoxy)acetyl]prop-2-enehydrazide?
3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N'-[2-(4-methylphenoxy)acetyl]prop-2-enehydrazide has a molecular weight of 404.90 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N'-[2-(4-methylphenoxy)acetyl]prop-2-enehydrazide is sourced from PubChem (CID 78780541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).