methyl 3-methyl-4-[[(1-methylpyrazolo[5,4-b]pyridin-5-yl)methylamino]methyl]-1H-pyrrole-2-carboxylate

C16H19N5O2 — CID 166312640

IUPACmethyl 3-methyl-4-[[(1-methylpyrazolo[5,4-b]pyridin-5-yl)methylamino]methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]cc(CNCc2cnc3c(cnn3C)c2)c1C
InChIInChI=1S/C16H19N5O2/c1-10-13(8-18-14(10)16(22)23-3)7-17-5-11-4-12-9-20-21(2)15(12)19-6-11/h4,6,8-9,17-18H,5,7H2,1-3H3
InChIKeyDQJKFVFIHXKDMK-UHFFFAOYSA-N
MW313.36 g/mol
LogP1.68
Rot. Bonds5

About methyl 3-methyl-4-[[(1-methylpyrazolo[5,4-b]pyridin-5-yl)methylamino]methyl]-1H-pyrrole-2-carboxylate

methyl 3-methyl-4-[[(1-methylpyrazolo[5,4-b]pyridin-5-yl)methylamino]methyl]-1H-pyrrole-2-carboxylate (PubChem CID 166312640) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is methyl 3-methyl-4-[[(1-methylpyrazolo[5,4-b]pyridin-5-yl)methylamino]methyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-4-[[(1-methylpyrazolo[5,4-b]pyridin-5-yl)methylamino]methyl]-1H-pyrrole-2-carboxylate
PubChem CID166312640
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC Namemethyl 3-methyl-4-[[(1-methylpyrazolo[5,4-b]pyridin-5-yl)methylamino]methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]cc(CNCc2cnc3c(cnn3C)c2)c1C
InChIInChI=1S/C16H19N5O2/c1-10-13(8-18-14(10)16(22)23-3)7-17-5-11-4-12-9-20-21(2)15(12)19-6-11/h4,6,8-9,17-18H,5,7H2,1-3H3
InChIKeyDQJKFVFIHXKDMK-UHFFFAOYSA-N
XLogP1.68
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-4-[[(1-methylpyrazolo[5,4-b]pyridin-5-yl)methylamino]methyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 3-methyl-4-[[(1-methylpyrazolo[5,4-b]pyridin-5-yl)methylamino]methyl]-1H-pyrrole-2-carboxylate (CID 166312640) is methyl 3-methyl-4-[[(1-methylpyrazolo[5,4-b]pyridin-5-yl)methylamino]methyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-methyl-4-[[(1-methylpyrazolo[5,4-b]pyridin-5-yl)methylamino]methyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-methyl-4-[[(1-methylpyrazolo[5,4-b]pyridin-5-yl)methylamino]methyl]-1H-pyrrole-2-carboxylate is COC(=O)c1[nH]cc(CNCc2cnc3c(cnn3C)c2)c1C.
What is the InChIKey of methyl 3-methyl-4-[[(1-methylpyrazolo[5,4-b]pyridin-5-yl)methylamino]methyl]-1H-pyrrole-2-carboxylate?
The InChIKey is DQJKFVFIHXKDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2/c1-10-13(8-18-14(10)16(22)23-3)7-17-5-11-4-12-9-20-21(2)15(12)19-6-11/h4,6,8-9,17-18H,5,7H2,1-3H3.
What are the key properties of methyl 3-methyl-4-[[(1-methylpyrazolo[5,4-b]pyridin-5-yl)methylamino]methyl]-1H-pyrrole-2-carboxylate?
methyl 3-methyl-4-[[(1-methylpyrazolo[5,4-b]pyridin-5-yl)methylamino]methyl]-1H-pyrrole-2-carboxylate has a molecular weight of 313.36 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-4-[[(1-methylpyrazolo[5,4-b]pyridin-5-yl)methylamino]methyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 166312640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).