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

C22H22FN5O4 — CID 134433163

IUPACethyl 1-[(4-fluoro-3-nitrosophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1nn(Cc2ccc(F)c(N=O)c2)c2c1CN(C(=O)c1ccc[nH]1)CC2C
InChIInChI=1S/C22H22FN5O4/c1-3-32-22(30)19-15-12-27(21(29)17-5-4-8-24-17)10-13(2)20(15)28(25-19)11-14-6-7-16(23)18(9-14)26-31/h4-9,13,24H,3,10-12H2,1-2H3
InChIKeyVXUGRYANHWOWCQ-UHFFFAOYSA-N
MW439.45 g/mol
LogP3.73
Rot. Bonds6

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

ethyl 1-[(4-fluoro-3-nitrosophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate (PubChem CID 134433163) has the molecular formula C22H22FN5O4 and a molecular weight of 439.45 g/mol. Its IUPAC name is ethyl 1-[(4-fluoro-3-nitrosophenyl)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-3-nitrosophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate
PubChem CID134433163
Molecular FormulaC22H22FN5O4
Molecular Weight439.45 g/mol
Exact Mass439.17
IUPAC Nameethyl 1-[(4-fluoro-3-nitrosophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1nn(Cc2ccc(F)c(N=O)c2)c2c1CN(C(=O)c1ccc[nH]1)CC2C
InChIInChI=1S/C22H22FN5O4/c1-3-32-22(30)19-15-12-27(21(29)17-5-4-8-24-17)10-13(2)20(15)28(25-19)11-14-6-7-16(23)18(9-14)26-31/h4-9,13,24H,3,10-12H2,1-2H3
InChIKeyVXUGRYANHWOWCQ-UHFFFAOYSA-N
XLogP3.73
TPSA109.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-fluoro-3-nitrosophenyl)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-3-nitrosophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate (CID 134433163) is ethyl 1-[(4-fluoro-3-nitrosophenyl)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-3-nitrosophenyl)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-3-nitrosophenyl)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)c(N=O)c2)c2c1CN(C(=O)c1ccc[nH]1)CC2C.
What is the InChIKey of ethyl 1-[(4-fluoro-3-nitrosophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate?
The InChIKey is VXUGRYANHWOWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O4/c1-3-32-22(30)19-15-12-27(21(29)17-5-4-8-24-17)10-13(2)20(15)28(25-19)11-14-6-7-16(23)18(9-14)26-31/h4-9,13,24H,3,10-12H2,1-2H3.
What are the key properties of ethyl 1-[(4-fluoro-3-nitrosophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate?
ethyl 1-[(4-fluoro-3-nitrosophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate has a molecular weight of 439.45 g/mol, XLogP of 3.73, 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-3-nitrosophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate is sourced from PubChem (CID 134433163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).