ethyl 4-[[(5-chloro-2-pyridinyl)amino]methyl]-1-methylpyrazole-3-carboxylate

C13H15ClN4O2 — CID 99834827

IUPACethyl 4-[[(5-chloro-2-pyridinyl)amino]methyl]-1-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C)cc1CNc1ccc(Cl)cn1
InChIInChI=1S/C13H15ClN4O2/c1-3-20-13(19)12-9(8-18(2)17-12)6-15-11-5-4-10(14)7-16-11/h4-5,7-8H,3,6H2,1-2H3,(H,15,16)
InChIKeySIZAQSXAHZBESM-UHFFFAOYSA-N
MW294.74 g/mol
LogP2.26
Rot. Bonds5

About ethyl 4-[[(5-chloro-2-pyridinyl)amino]methyl]-1-methylpyrazole-3-carboxylate

ethyl 4-[[(5-chloro-2-pyridinyl)amino]methyl]-1-methylpyrazole-3-carboxylate (PubChem CID 99834827) has the molecular formula C13H15ClN4O2 and a molecular weight of 294.74 g/mol. Its IUPAC name is ethyl 4-[[(5-chloro-2-pyridinyl)amino]methyl]-1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(5-chloro-2-pyridinyl)amino]methyl]-1-methylpyrazole-3-carboxylate
PubChem CID99834827
Molecular FormulaC13H15ClN4O2
Molecular Weight294.74 g/mol
Exact Mass294.09
IUPAC Nameethyl 4-[[(5-chloro-2-pyridinyl)amino]methyl]-1-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C)cc1CNc1ccc(Cl)cn1
InChIInChI=1S/C13H15ClN4O2/c1-3-20-13(19)12-9(8-18(2)17-12)6-15-11-5-4-10(14)7-16-11/h4-5,7-8H,3,6H2,1-2H3,(H,15,16)
InChIKeySIZAQSXAHZBESM-UHFFFAOYSA-N
XLogP2.26
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(5-chloro-2-pyridinyl)amino]methyl]-1-methylpyrazole-3-carboxylate?
The IUPAC name of ethyl 4-[[(5-chloro-2-pyridinyl)amino]methyl]-1-methylpyrazole-3-carboxylate (CID 99834827) is ethyl 4-[[(5-chloro-2-pyridinyl)amino]methyl]-1-methylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-[[(5-chloro-2-pyridinyl)amino]methyl]-1-methylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-[[(5-chloro-2-pyridinyl)amino]methyl]-1-methylpyrazole-3-carboxylate is CCOC(=O)c1nn(C)cc1CNc1ccc(Cl)cn1.
What is the InChIKey of ethyl 4-[[(5-chloro-2-pyridinyl)amino]methyl]-1-methylpyrazole-3-carboxylate?
The InChIKey is SIZAQSXAHZBESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O2/c1-3-20-13(19)12-9(8-18(2)17-12)6-15-11-5-4-10(14)7-16-11/h4-5,7-8H,3,6H2,1-2H3,(H,15,16).
What are the key properties of ethyl 4-[[(5-chloro-2-pyridinyl)amino]methyl]-1-methylpyrazole-3-carboxylate?
ethyl 4-[[(5-chloro-2-pyridinyl)amino]methyl]-1-methylpyrazole-3-carboxylate has a molecular weight of 294.74 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(5-chloro-2-pyridinyl)amino]methyl]-1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 99834827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).