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

C23H25N5O5 — CID 139344926

IUPACethyl 7-methyl-1-[(3-methyl-4-nitrophenyl)methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1nn(Cc2ccc([N+](=O)[O-])c(C)c2)c2c1CN(C(=O)c1ccc[nH]1)CC2C
InChIInChI=1S/C23H25N5O5/c1-4-33-23(30)20-17-13-26(22(29)18-6-5-9-24-18)11-15(3)21(17)27(25-20)12-16-7-8-19(28(31)32)14(2)10-16/h5-10,15,24H,4,11-13H2,1-3H3
InChIKeyICAPOARWMCURHH-UHFFFAOYSA-N
MW451.48 g/mol
LogP3.41
Rot. Bonds6

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

ethyl 7-methyl-1-[(3-methyl-4-nitrophenyl)methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate (PubChem CID 139344926) has the molecular formula C23H25N5O5 and a molecular weight of 451.48 g/mol. Its IUPAC name is ethyl 7-methyl-1-[(3-methyl-4-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-methyl-4-nitrophenyl)methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate
PubChem CID139344926
Molecular FormulaC23H25N5O5
Molecular Weight451.48 g/mol
Exact Mass451.19
IUPAC Nameethyl 7-methyl-1-[(3-methyl-4-nitrophenyl)methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1nn(Cc2ccc([N+](=O)[O-])c(C)c2)c2c1CN(C(=O)c1ccc[nH]1)CC2C
InChIInChI=1S/C23H25N5O5/c1-4-33-23(30)20-17-13-26(22(29)18-6-5-9-24-18)11-15(3)21(17)27(25-20)12-16-7-8-19(28(31)32)14(2)10-16/h5-10,15,24H,4,11-13H2,1-3H3
InChIKeyICAPOARWMCURHH-UHFFFAOYSA-N
XLogP3.41
TPSA123.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 53.41
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-methyl-4-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-methyl-4-nitrophenyl)methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate (CID 139344926) is ethyl 7-methyl-1-[(3-methyl-4-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-methyl-4-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-methyl-4-nitrophenyl)methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate is CCOC(=O)c1nn(Cc2ccc([N+](=O)[O-])c(C)c2)c2c1CN(C(=O)c1ccc[nH]1)CC2C.
What is the InChIKey of ethyl 7-methyl-1-[(3-methyl-4-nitrophenyl)methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate?
The InChIKey is ICAPOARWMCURHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O5/c1-4-33-23(30)20-17-13-26(22(29)18-6-5-9-24-18)11-15(3)21(17)27(25-20)12-16-7-8-19(28(31)32)14(2)10-16/h5-10,15,24H,4,11-13H2,1-3H3.
What are the key properties of ethyl 7-methyl-1-[(3-methyl-4-nitrophenyl)methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate?
ethyl 7-methyl-1-[(3-methyl-4-nitrophenyl)methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate has a molecular weight of 451.48 g/mol, XLogP of 3.41, 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-methyl-4-nitrophenyl)methyl]-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate is sourced from PubChem (CID 139344926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).