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

C22H22FN5O5 — CID 139344982

IUPACethyl 1-[(4-fluoro-2-nitrophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1nn(Cc2ccc(F)cc2[N+](=O)[O-])c2c1CN(C(=O)c1ccc[nH]1)CC2C
InChIInChI=1S/C22H22FN5O5/c1-3-33-22(30)19-16-12-26(21(29)17-5-4-8-24-17)10-13(2)20(16)27(25-19)11-14-6-7-15(23)9-18(14)28(31)32/h4-9,13,24H,3,10-12H2,1-2H3
InChIKeyBOOOYACXSUVOMB-UHFFFAOYSA-N
MW455.45 g/mol
LogP3.24
Rot. Bonds6

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

ethyl 1-[(4-fluoro-2-nitrophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate (PubChem CID 139344982) has the molecular formula C22H22FN5O5 and a molecular weight of 455.45 g/mol. Its IUPAC name is ethyl 1-[(4-fluoro-2-nitrophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-fluoro-2-nitrophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate
PubChem CID139344982
Molecular FormulaC22H22FN5O5
Molecular Weight455.45 g/mol
Exact Mass455.16
IUPAC Nameethyl 1-[(4-fluoro-2-nitrophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1nn(Cc2ccc(F)cc2[N+](=O)[O-])c2c1CN(C(=O)c1ccc[nH]1)CC2C
InChIInChI=1S/C22H22FN5O5/c1-3-33-22(30)19-16-12-26(21(29)17-5-4-8-24-17)10-13(2)20(16)27(25-19)11-14-6-7-15(23)9-18(14)28(31)32/h4-9,13,24H,3,10-12H2,1-2H3
InChIKeyBOOOYACXSUVOMB-UHFFFAOYSA-N
XLogP3.24
TPSA123.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.45
LogP ≤ 53.24
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 1-[(4-fluoro-2-nitrophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 1-[(4-fluoro-2-nitrophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate (CID 139344982) is ethyl 1-[(4-fluoro-2-nitrophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(4-fluoro-2-nitrophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 1-[(4-fluoro-2-nitrophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate is CCOC(=O)c1nn(Cc2ccc(F)cc2[N+](=O)[O-])c2c1CN(C(=O)c1ccc[nH]1)CC2C.
What is the InChIKey of ethyl 1-[(4-fluoro-2-nitrophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate?
The InChIKey is BOOOYACXSUVOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O5/c1-3-33-22(30)19-16-12-26(21(29)17-5-4-8-24-17)10-13(2)20(16)27(25-19)11-14-6-7-15(23)9-18(14)28(31)32/h4-9,13,24H,3,10-12H2,1-2H3.
What are the key properties of ethyl 1-[(4-fluoro-2-nitrophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate?
ethyl 1-[(4-fluoro-2-nitrophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate has a molecular weight of 455.45 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-fluoro-2-nitrophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate is sourced from PubChem (CID 139344982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).