methyl 5-[[3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoylamino]methyl]-2-methoxybenzoate

C21H26ClN3O4 — CID 76859674

IUPACmethyl 5-[[3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoylamino]methyl]-2-methoxybenzoate
SMILESCOC(=O)c1cc(CNC(=O)C=Cc2c(C)nn(CC(C)C)c2Cl)ccc1OC
InChIInChI=1S/C21H26ClN3O4/c1-13(2)12-25-20(22)16(14(3)24-25)7-9-19(26)23-11-15-6-8-18(28-4)17(10-15)21(27)29-5/h6-10,13H,11-12H2,1-5H3,(H,23,26)
InChIKeyWLHMCAMYZRTVOF-UHFFFAOYSA-N
MW419.91 g/mol
LogP3.63
Rot. Bonds8

About methyl 5-[[3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoylamino]methyl]-2-methoxybenzoate

methyl 5-[[3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoylamino]methyl]-2-methoxybenzoate (PubChem CID 76859674) has the molecular formula C21H26ClN3O4 and a molecular weight of 419.91 g/mol. Its IUPAC name is methyl 5-[[3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoylamino]methyl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 5-[[3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoylamino]methyl]-2-methoxybenzoate
PubChem CID76859674
Molecular FormulaC21H26ClN3O4
Molecular Weight419.91 g/mol
Exact Mass419.16
IUPAC Namemethyl 5-[[3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoylamino]methyl]-2-methoxybenzoate
SMILESCOC(=O)c1cc(CNC(=O)C=Cc2c(C)nn(CC(C)C)c2Cl)ccc1OC
InChIInChI=1S/C21H26ClN3O4/c1-13(2)12-25-20(22)16(14(3)24-25)7-9-19(26)23-11-15-6-8-18(28-4)17(10-15)21(27)29-5/h6-10,13H,11-12H2,1-5H3,(H,23,26)
InChIKeyWLHMCAMYZRTVOF-UHFFFAOYSA-N
XLogP3.63
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 5-[[3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoylamino]methyl]-2-methoxybenzoate with MolForge

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Related Compounds

(E)-N-[[4-(carbamoylamino)phenyl]methyl]-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide
CID 46512367
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[(3,4-dimethoxyphenyl)methyl]prop-2-enamide
CID 51305031
N-(5-acetamido-2-methoxyphenyl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide
CID 74493622
3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]prop-2-enamide
CID 76879853
methyl 2-methoxy-5-[[3-(4-methylphenyl)prop-2-enoylamino]methyl]benzoate
CID 75618723
(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-enamide
CID 46633180
(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-hydroxy-4-methylphenyl)prop-2-enamide
CID 9370114
N-(1H-benzimidazol-2-ylmethyl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide
CID 78769816
[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 55420515
(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]prop-2-enamide
CID 55979775
N'-[(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoyl]-4-methylbenzohydrazide
CID 9366136
(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 31745446

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoylamino]methyl]-2-methoxybenzoate?
The IUPAC name of methyl 5-[[3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoylamino]methyl]-2-methoxybenzoate (CID 76859674) is methyl 5-[[3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoylamino]methyl]-2-methoxybenzoate.
What is the SMILES notation for methyl 5-[[3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoylamino]methyl]-2-methoxybenzoate?
The canonical SMILES for methyl 5-[[3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoylamino]methyl]-2-methoxybenzoate is COC(=O)c1cc(CNC(=O)C=Cc2c(C)nn(CC(C)C)c2Cl)ccc1OC.
What is the InChIKey of methyl 5-[[3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoylamino]methyl]-2-methoxybenzoate?
The InChIKey is WLHMCAMYZRTVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O4/c1-13(2)12-25-20(22)16(14(3)24-25)7-9-19(26)23-11-15-6-8-18(28-4)17(10-15)21(27)29-5/h6-10,13H,11-12H2,1-5H3,(H,23,26).
What are the key properties of methyl 5-[[3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoylamino]methyl]-2-methoxybenzoate?
methyl 5-[[3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoylamino]methyl]-2-methoxybenzoate has a molecular weight of 419.91 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoylamino]methyl]-2-methoxybenzoate is sourced from PubChem (CID 76859674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).