methyl (E)-5-[3-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]pent-2-enoate

C13H18ClN3O3 — CID 146100006

IUPACmethyl (E)-5-[3-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]pent-2-enoate
SMILESCOC(=O)/C=C/CCNC(=O)CCn1cc(Cl)c(C)n1
InChIInChI=1S/C13H18ClN3O3/c1-10-11(14)9-17(16-10)8-6-12(18)15-7-4-3-5-13(19)20-2/h3,5,9H,4,6-8H2,1-2H3,(H,15,18)/b5-3+
InChIKeyFCFACPKVCPDTNP-HWKANZROSA-N
MW299.76 g/mol
LogP1.47
Rot. Bonds7

About methyl (E)-5-[3-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]pent-2-enoate

methyl (E)-5-[3-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]pent-2-enoate (PubChem CID 146100006) has the molecular formula C13H18ClN3O3 and a molecular weight of 299.76 g/mol. Its IUPAC name is methyl (E)-5-[3-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]pent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-5-[3-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]pent-2-enoate
PubChem CID146100006
Molecular FormulaC13H18ClN3O3
Molecular Weight299.76 g/mol
Exact Mass299.10
IUPAC Namemethyl (E)-5-[3-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]pent-2-enoate
SMILESCOC(=O)/C=C/CCNC(=O)CCn1cc(Cl)c(C)n1
InChIInChI=1S/C13H18ClN3O3/c1-10-11(14)9-17(16-10)8-6-12(18)15-7-4-3-5-13(19)20-2/h3,5,9H,4,6-8H2,1-2H3,(H,15,18)/b5-3+
InChIKeyFCFACPKVCPDTNP-HWKANZROSA-N
XLogP1.47
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (E)-5-[3-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]pent-2-enoate 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

methyl (E)-5-[3-[3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]pent-2-enoate
CID 146100028
3-(4-chloro-3-methylpyrazol-1-yl)-N-hexylpropanamide
CID 19543945
N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-(4-chloropyrazol-1-yl)propanamide
CID 19539616
N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-(4-methylpyrazol-1-yl)propanamide
CID 19559737
3-(4-chloro-3-methylpyrazol-1-yl)-N-[3-(4-chloropyrazol-1-yl)propyl]propanamide
CID 19544146
3-(4-chloro-3-methylpyrazol-1-yl)-N-[(1-methylpyrazol-4-yl)methyl]propanamide
CID 19544017
N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-(3-nitropyrazol-1-yl)propanamide
CID 19565980
3-(4-chloro-3-methylpyrazol-1-yl)-N-phenylpropanamide
CID 19544009
3-(4-chloro-3-methylpyrazol-1-yl)-N-cyclohexylpropanamide
CID 19544037
2-(4-chloro-3-methylpyrazol-1-yl)-N-(2-sulfanylethyl)acetamide
CID 19521011
4-[3-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]benzoic acid
CID 19584106
3-(4-chloro-3-methylpyrazol-1-yl)-N-(2-methoxy-4-nitrophenyl)propanamide
CID 19544002

Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-[3-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]pent-2-enoate?
The IUPAC name of methyl (E)-5-[3-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]pent-2-enoate (CID 146100006) is methyl (E)-5-[3-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]pent-2-enoate.
What is the SMILES notation for methyl (E)-5-[3-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]pent-2-enoate?
The canonical SMILES for methyl (E)-5-[3-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]pent-2-enoate is COC(=O)/C=C/CCNC(=O)CCn1cc(Cl)c(C)n1.
What is the InChIKey of methyl (E)-5-[3-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]pent-2-enoate?
The InChIKey is FCFACPKVCPDTNP-HWKANZROSA-N. The full InChI is InChI=1S/C13H18ClN3O3/c1-10-11(14)9-17(16-10)8-6-12(18)15-7-4-3-5-13(19)20-2/h3,5,9H,4,6-8H2,1-2H3,(H,15,18)/b5-3+.
What are the key properties of methyl (E)-5-[3-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]pent-2-enoate?
methyl (E)-5-[3-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]pent-2-enoate has a molecular weight of 299.76 g/mol, XLogP of 1.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-[3-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]pent-2-enoate is sourced from PubChem (CID 146100006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).