ethyl (7S)-7-methyl-5-[5-(1-methylimidazol-2-yl)pyrimidin-2-yl]-1-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate

C21H27N7O2 — CID 177302626

IUPACethyl (7S)-7-methyl-5-[5-(1-methylimidazol-2-yl)pyrimidin-2-yl]-1-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1nn(C(C)C)c2c1CN(c1ncc(-c3nccn3C)cn1)C[C@@H]2C
InChIInChI=1S/C21H27N7O2/c1-6-30-20(29)17-16-12-27(11-14(4)18(16)28(25-17)13(2)3)21-23-9-15(10-24-21)19-22-7-8-26(19)5/h7-10,13-14H,6,11-12H2,1-5H3/t14-/m0/s1
InChIKeyVFNMCNDSNHWUAY-AWEZNQCLSA-N
MW409.49 g/mol
LogP2.95
Rot. Bonds5

About ethyl (7S)-7-methyl-5-[5-(1-methylimidazol-2-yl)pyrimidin-2-yl]-1-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate

ethyl (7S)-7-methyl-5-[5-(1-methylimidazol-2-yl)pyrimidin-2-yl]-1-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate (PubChem CID 177302626) has the molecular formula C21H27N7O2 and a molecular weight of 409.49 g/mol. Its IUPAC name is ethyl (7S)-7-methyl-5-[5-(1-methylimidazol-2-yl)pyrimidin-2-yl]-1-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl (7S)-7-methyl-5-[5-(1-methylimidazol-2-yl)pyrimidin-2-yl]-1-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate
PubChem CID177302626
Molecular FormulaC21H27N7O2
Molecular Weight409.49 g/mol
Exact Mass409.22
IUPAC Nameethyl (7S)-7-methyl-5-[5-(1-methylimidazol-2-yl)pyrimidin-2-yl]-1-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1nn(C(C)C)c2c1CN(c1ncc(-c3nccn3C)cn1)C[C@@H]2C
InChIInChI=1S/C21H27N7O2/c1-6-30-20(29)17-16-12-27(11-14(4)18(16)28(25-17)13(2)3)21-23-9-15(10-24-21)19-22-7-8-26(19)5/h7-10,13-14H,6,11-12H2,1-5H3/t14-/m0/s1
InChIKeyVFNMCNDSNHWUAY-AWEZNQCLSA-N
XLogP2.95
TPSA90.96 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl (7S)-7-methyl-5-[5-(1-methylimidazol-2-yl)pyrimidin-2-yl]-1-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (7S)-7-methyl-5-[5-(1-methylimidazol-2-yl)pyrimidin-2-yl]-1-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate?
The IUPAC name of ethyl (7S)-7-methyl-5-[5-(1-methylimidazol-2-yl)pyrimidin-2-yl]-1-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate (CID 177302626) is ethyl (7S)-7-methyl-5-[5-(1-methylimidazol-2-yl)pyrimidin-2-yl]-1-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl (7S)-7-methyl-5-[5-(1-methylimidazol-2-yl)pyrimidin-2-yl]-1-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl (7S)-7-methyl-5-[5-(1-methylimidazol-2-yl)pyrimidin-2-yl]-1-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate is CCOC(=O)c1nn(C(C)C)c2c1CN(c1ncc(-c3nccn3C)cn1)C[C@@H]2C.
What is the InChIKey of ethyl (7S)-7-methyl-5-[5-(1-methylimidazol-2-yl)pyrimidin-2-yl]-1-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate?
The InChIKey is VFNMCNDSNHWUAY-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H27N7O2/c1-6-30-20(29)17-16-12-27(11-14(4)18(16)28(25-17)13(2)3)21-23-9-15(10-24-21)19-22-7-8-26(19)5/h7-10,13-14H,6,11-12H2,1-5H3/t14-/m0/s1.
What are the key properties of ethyl (7S)-7-methyl-5-[5-(1-methylimidazol-2-yl)pyrimidin-2-yl]-1-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate?
ethyl (7S)-7-methyl-5-[5-(1-methylimidazol-2-yl)pyrimidin-2-yl]-1-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate has a molecular weight of 409.49 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7S)-7-methyl-5-[5-(1-methylimidazol-2-yl)pyrimidin-2-yl]-1-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate is sourced from PubChem (CID 177302626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).