methyl 4-[[(5-chloro-2-pyridinyl)amino]methyl]-1H-pyrrole-2-carboxylate

C12H12ClN3O2 — CID 75498205

IUPACmethyl 4-[[(5-chloro-2-pyridinyl)amino]methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(CNc2ccc(Cl)cn2)c[nH]1
InChIInChI=1S/C12H12ClN3O2/c1-18-12(17)10-4-8(5-14-10)6-15-11-3-2-9(13)7-16-11/h2-5,7,14H,6H2,1H3,(H,15,16)
InChIKeyDABNWMQKYDWOCG-UHFFFAOYSA-N
MW265.70 g/mol
LogP2.46
Rot. Bonds4

About methyl 4-[[(5-chloro-2-pyridinyl)amino]methyl]-1H-pyrrole-2-carboxylate

methyl 4-[[(5-chloro-2-pyridinyl)amino]methyl]-1H-pyrrole-2-carboxylate (PubChem CID 75498205) has the molecular formula C12H12ClN3O2 and a molecular weight of 265.70 g/mol. Its IUPAC name is methyl 4-[[(5-chloro-2-pyridinyl)amino]methyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[(5-chloro-2-pyridinyl)amino]methyl]-1H-pyrrole-2-carboxylate
PubChem CID75498205
Molecular FormulaC12H12ClN3O2
Molecular Weight265.70 g/mol
Exact Mass265.06
IUPAC Namemethyl 4-[[(5-chloro-2-pyridinyl)amino]methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(CNc2ccc(Cl)cn2)c[nH]1
InChIInChI=1S/C12H12ClN3O2/c1-18-12(17)10-4-8(5-14-10)6-15-11-3-2-9(13)7-16-11/h2-5,7,14H,6H2,1H3,(H,15,16)
InChIKeyDABNWMQKYDWOCG-UHFFFAOYSA-N
XLogP2.46
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[(5-chloro-2-pyridinyl)amino]methyl]-1H-pyrrole-2-carboxylate 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 methyl 4-[[(5-chloro-2-pyridinyl)amino]methyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[[(5-chloro-2-pyridinyl)amino]methyl]-1H-pyrrole-2-carboxylate (CID 75498205) is methyl 4-[[(5-chloro-2-pyridinyl)amino]methyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[[(5-chloro-2-pyridinyl)amino]methyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[[(5-chloro-2-pyridinyl)amino]methyl]-1H-pyrrole-2-carboxylate is COC(=O)c1cc(CNc2ccc(Cl)cn2)c[nH]1.
What is the InChIKey of methyl 4-[[(5-chloro-2-pyridinyl)amino]methyl]-1H-pyrrole-2-carboxylate?
The InChIKey is DABNWMQKYDWOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2/c1-18-12(17)10-4-8(5-14-10)6-15-11-3-2-9(13)7-16-11/h2-5,7,14H,6H2,1H3,(H,15,16).
What are the key properties of methyl 4-[[(5-chloro-2-pyridinyl)amino]methyl]-1H-pyrrole-2-carboxylate?
methyl 4-[[(5-chloro-2-pyridinyl)amino]methyl]-1H-pyrrole-2-carboxylate has a molecular weight of 265.70 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(5-chloro-2-pyridinyl)amino]methyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 75498205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).