methyl 1-[[(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]cyclopentane-1-carboxylate

C20H22ClN3O3 — CID 78850276

IUPACmethyl 1-[[(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)/C=C/c2c(C)nn(-c3ccccc3)c2Cl)CCCC1
InChIInChI=1S/C20H22ClN3O3/c1-14-16(18(21)24(23-14)15-8-4-3-5-9-15)10-11-17(25)22-20(19(26)27-2)12-6-7-13-20/h3-5,8-11H,6-7,12-13H2,1-2H3,(H,22,25)/b11-10+
InChIKeyGOQLHUFLNWBVNG-ZHACJKMWSA-N
MW387.87 g/mol
LogP3.45
Rot. Bonds5

About methyl 1-[[(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]cyclopentane-1-carboxylate

methyl 1-[[(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]cyclopentane-1-carboxylate (PubChem CID 78850276) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is methyl 1-[[(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]cyclopentane-1-carboxylate
PubChem CID78850276
Molecular FormulaC20H22ClN3O3
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC Namemethyl 1-[[(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)/C=C/c2c(C)nn(-c3ccccc3)c2Cl)CCCC1
InChIInChI=1S/C20H22ClN3O3/c1-14-16(18(21)24(23-14)15-8-4-3-5-9-15)10-11-17(25)22-20(19(26)27-2)12-6-7-13-20/h3-5,8-11H,6-7,12-13H2,1-2H3,(H,22,25)/b11-10+
InChIKeyGOQLHUFLNWBVNG-ZHACJKMWSA-N
XLogP3.45
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 1-[[(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]cyclopentane-1-carboxylate with MolForge

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Related Compounds

methyl 1-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]cyclohexane-1-carboxylate
CID 46520052
1-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]cyclopentane-1-carboxylic acid
CID 43351015
(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-1-phenylprop-2-en-1-one
CID 6048412
(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
CID 110001018
propan-2-yl (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 35538457
1-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoylamino]cyclobutane-1-carboxylic acid
CID 91943215
(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(1-hydroxybutan-2-yl)prop-2-enamide
CID 110886383
methyl 1-[3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxylate
CID 78779888
[2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 7583106
S-[3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enyl] ethanethioate
CID 169458546
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 46796371
(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)prop-2-enamide
CID 86951090

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]cyclopentane-1-carboxylate?
The IUPAC name of methyl 1-[[(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]cyclopentane-1-carboxylate (CID 78850276) is methyl 1-[[(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-[[(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]cyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-[[(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]cyclopentane-1-carboxylate is COC(=O)C1(NC(=O)/C=C/c2c(C)nn(-c3ccccc3)c2Cl)CCCC1.
What is the InChIKey of methyl 1-[[(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]cyclopentane-1-carboxylate?
The InChIKey is GOQLHUFLNWBVNG-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H22ClN3O3/c1-14-16(18(21)24(23-14)15-8-4-3-5-9-15)10-11-17(25)22-20(19(26)27-2)12-6-7-13-20/h3-5,8-11H,6-7,12-13H2,1-2H3,(H,22,25)/b11-10+.
What are the key properties of methyl 1-[[(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]cyclopentane-1-carboxylate?
methyl 1-[[(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]cyclopentane-1-carboxylate has a molecular weight of 387.87 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]cyclopentane-1-carboxylate is sourced from PubChem (CID 78850276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).