methyl 2-[3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl-propan-2-ylamino]acetate

C20H24ClN3O3 — CID 78885234

IUPACmethyl 2-[3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl-propan-2-ylamino]acetate
SMILESCOC(=O)CN(C(=O)C=Cc1c(C)nn(Cc2ccccc2)c1Cl)C(C)C
InChIInChI=1S/C20H24ClN3O3/c1-14(2)23(13-19(26)27-4)18(25)11-10-17-15(3)22-24(20(17)21)12-16-8-6-5-7-9-16/h5-11,14H,12-13H2,1-4H3
InChIKeyRWAPDNSIZSIEBU-UHFFFAOYSA-N
MW389.88 g/mol
LogP3.32
Rot. Bonds7

About methyl 2-[3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl-propan-2-ylamino]acetate

methyl 2-[3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl-propan-2-ylamino]acetate (PubChem CID 78885234) has the molecular formula C20H24ClN3O3 and a molecular weight of 389.88 g/mol. Its IUPAC name is methyl 2-[3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl-propan-2-ylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl-propan-2-ylamino]acetate
PubChem CID78885234
Molecular FormulaC20H24ClN3O3
Molecular Weight389.88 g/mol
Exact Mass389.15
IUPAC Namemethyl 2-[3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl-propan-2-ylamino]acetate
SMILESCOC(=O)CN(C(=O)C=Cc1c(C)nn(Cc2ccccc2)c1Cl)C(C)C
InChIInChI=1S/C20H24ClN3O3/c1-14(2)23(13-19(26)27-4)18(25)11-10-17-15(3)22-24(20(17)21)12-16-8-6-5-7-9-16/h5-11,14H,12-13H2,1-4H3
InChIKeyRWAPDNSIZSIEBU-UHFFFAOYSA-N
XLogP3.32
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl-propan-2-ylamino]acetate with MolForge

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Related Compounds

ethyl 2-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl-propan-2-ylamino]acetate
CID 126798956
ethyl 2-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]-propan-2-ylamino]acetate
CID 91641762
benzyl (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 7913939
(E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 55343601
2-oxopropyl 3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 4665137
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-propylprop-2-enamide
CID 25393440
3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide
CID 78772195
(E)-N-(4-acetamidophenyl)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide
CID 26908817
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(2-methylphenyl)prop-2-enamide
CID 8872138
(E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 8865777
3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoic acid
CID 3695957
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
CID 110000927

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl-propan-2-ylamino]acetate?
The IUPAC name of methyl 2-[3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl-propan-2-ylamino]acetate (CID 78885234) is methyl 2-[3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl-propan-2-ylamino]acetate.
What is the SMILES notation for methyl 2-[3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl-propan-2-ylamino]acetate?
The canonical SMILES for methyl 2-[3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl-propan-2-ylamino]acetate is COC(=O)CN(C(=O)C=Cc1c(C)nn(Cc2ccccc2)c1Cl)C(C)C.
What is the InChIKey of methyl 2-[3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl-propan-2-ylamino]acetate?
The InChIKey is RWAPDNSIZSIEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O3/c1-14(2)23(13-19(26)27-4)18(25)11-10-17-15(3)22-24(20(17)21)12-16-8-6-5-7-9-16/h5-11,14H,12-13H2,1-4H3.
What are the key properties of methyl 2-[3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl-propan-2-ylamino]acetate?
methyl 2-[3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl-propan-2-ylamino]acetate has a molecular weight of 389.88 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl-propan-2-ylamino]acetate is sourced from PubChem (CID 78885234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).