[5-(aminomethylidenecarbamoyl)-4-methyl-1H-pyrrol-3-yl] 2,2-dimethylpropanoate

C12H17N3O3 — CID 143164424

IUPAC[5-(aminomethylidenecarbamoyl)-4-methyl-1H-pyrrol-3-yl] 2,2-dimethylpropanoate
SMILESCc1c(OC(=O)C(C)(C)C)c[nH]c1C(=O)/N=C/N
InChIInChI=1S/C12H17N3O3/c1-7-8(18-11(17)12(2,3)4)5-14-9(7)10(16)15-6-13/h5-6,14H,1-4H3,(H2,13,15,16)
InChIKeyDPFAUWJTYAXUBI-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.40
Rot. Bonds2

About [5-(aminomethylidenecarbamoyl)-4-methyl-1H-pyrrol-3-yl] 2,2-dimethylpropanoate

[5-(aminomethylidenecarbamoyl)-4-methyl-1H-pyrrol-3-yl] 2,2-dimethylpropanoate (PubChem CID 143164424) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is [5-(aminomethylidenecarbamoyl)-4-methyl-1H-pyrrol-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[5-(aminomethylidenecarbamoyl)-4-methyl-1H-pyrrol-3-yl] 2,2-dimethylpropanoate
PubChem CID143164424
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name[5-(aminomethylidenecarbamoyl)-4-methyl-1H-pyrrol-3-yl] 2,2-dimethylpropanoate
SMILESCc1c(OC(=O)C(C)(C)C)c[nH]c1C(=O)/N=C/N
InChIInChI=1S/C12H17N3O3/c1-7-8(18-11(17)12(2,3)4)5-14-9(7)10(16)15-6-13/h5-6,14H,1-4H3,(H2,13,15,16)
InChIKeyDPFAUWJTYAXUBI-UHFFFAOYSA-N
XLogP1.40
TPSA97.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [5-(aminomethylidenecarbamoyl)-4-methyl-1H-pyrrol-3-yl] 2,2-dimethylpropanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-(aminomethylidenecarbamoyl)-4-methyl-1H-pyrrol-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [5-(aminomethylidenecarbamoyl)-4-methyl-1H-pyrrol-3-yl] 2,2-dimethylpropanoate (CID 143164424) is [5-(aminomethylidenecarbamoyl)-4-methyl-1H-pyrrol-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [5-(aminomethylidenecarbamoyl)-4-methyl-1H-pyrrol-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [5-(aminomethylidenecarbamoyl)-4-methyl-1H-pyrrol-3-yl] 2,2-dimethylpropanoate is Cc1c(OC(=O)C(C)(C)C)c[nH]c1C(=O)/N=C/N.
What is the InChIKey of [5-(aminomethylidenecarbamoyl)-4-methyl-1H-pyrrol-3-yl] 2,2-dimethylpropanoate?
The InChIKey is DPFAUWJTYAXUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-7-8(18-11(17)12(2,3)4)5-14-9(7)10(16)15-6-13/h5-6,14H,1-4H3,(H2,13,15,16).
What are the key properties of [5-(aminomethylidenecarbamoyl)-4-methyl-1H-pyrrol-3-yl] 2,2-dimethylpropanoate?
[5-(aminomethylidenecarbamoyl)-4-methyl-1H-pyrrol-3-yl] 2,2-dimethylpropanoate has a molecular weight of 251.29 g/mol, XLogP of 1.40, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(aminomethylidenecarbamoyl)-4-methyl-1H-pyrrol-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 143164424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).