ethyl 7-methyl-1-[(3-nitrophenyl)methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate

C22H23N5O5 — CID 139344927

IUPACethyl 7-methyl-1-[(3-nitrophenyl)methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1nn(Cc2cccc([N+](=O)[O-])c2)c2c1CN(C(=O)c1ccc[nH]1)CC2C
InChIInChI=1S/C22H23N5O5/c1-3-32-22(29)19-17-13-25(21(28)18-8-5-9-23-18)11-14(2)20(17)26(24-19)12-15-6-4-7-16(10-15)27(30)31/h4-10,14,23H,3,11-13H2,1-2H3
InChIKeyHAPMQNPDCMYQDM-UHFFFAOYSA-N
MW437.46 g/mol
LogP3.10
Rot. Bonds6

About ethyl 7-methyl-1-[(3-nitrophenyl)methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate

ethyl 7-methyl-1-[(3-nitrophenyl)methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate (PubChem CID 139344927) has the molecular formula C22H23N5O5 and a molecular weight of 437.46 g/mol. Its IUPAC name is ethyl 7-methyl-1-[(3-nitrophenyl)methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-methyl-1-[(3-nitrophenyl)methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate
PubChem CID139344927
Molecular FormulaC22H23N5O5
Molecular Weight437.46 g/mol
Exact Mass437.17
IUPAC Nameethyl 7-methyl-1-[(3-nitrophenyl)methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1nn(Cc2cccc([N+](=O)[O-])c2)c2c1CN(C(=O)c1ccc[nH]1)CC2C
InChIInChI=1S/C22H23N5O5/c1-3-32-22(29)19-17-13-25(21(28)18-8-5-9-23-18)11-14(2)20(17)26(24-19)12-15-6-4-7-16(10-15)27(30)31/h4-10,14,23H,3,11-13H2,1-2H3
InChIKeyHAPMQNPDCMYQDM-UHFFFAOYSA-N
XLogP3.10
TPSA123.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-methyl-1-[(3-nitrophenyl)methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 7-methyl-1-[(3-nitrophenyl)methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate (CID 139344927) is ethyl 7-methyl-1-[(3-nitrophenyl)methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 7-methyl-1-[(3-nitrophenyl)methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 7-methyl-1-[(3-nitrophenyl)methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate is CCOC(=O)c1nn(Cc2cccc([N+](=O)[O-])c2)c2c1CN(C(=O)c1ccc[nH]1)CC2C.
What is the InChIKey of ethyl 7-methyl-1-[(3-nitrophenyl)methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate?
The InChIKey is HAPMQNPDCMYQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O5/c1-3-32-22(29)19-17-13-25(21(28)18-8-5-9-23-18)11-14(2)20(17)26(24-19)12-15-6-4-7-16(10-15)27(30)31/h4-10,14,23H,3,11-13H2,1-2H3.
What are the key properties of ethyl 7-methyl-1-[(3-nitrophenyl)methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate?
ethyl 7-methyl-1-[(3-nitrophenyl)methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate has a molecular weight of 437.46 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-methyl-1-[(3-nitrophenyl)methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate is sourced from PubChem (CID 139344927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).