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

C20H18FN5O5 — CID 139344933

IUPAC1-[(4-fluoro-3-nitrophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid
SMILESCC1CN(C(=O)c2ccc[nH]2)Cc2c(C(=O)O)nn(Cc3ccc(F)c([N+](=O)[O-])c3)c21
InChIInChI=1S/C20H18FN5O5/c1-11-8-24(19(27)15-3-2-6-22-15)10-13-17(20(28)29)23-25(18(11)13)9-12-4-5-14(21)16(7-12)26(30)31/h2-7,11,22H,8-10H2,1H3,(H,28,29)
InChIKeyFWBXZNRXEXQRNU-UHFFFAOYSA-N
MW427.39 g/mol
LogP2.76
Rot. Bonds5

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

1-[(4-fluoro-3-nitrophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid (PubChem CID 139344933) has the molecular formula C20H18FN5O5 and a molecular weight of 427.39 g/mol. Its IUPAC name is 1-[(4-fluoro-3-nitrophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-fluoro-3-nitrophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid
PubChem CID139344933
Molecular FormulaC20H18FN5O5
Molecular Weight427.39 g/mol
Exact Mass427.13
IUPAC Name1-[(4-fluoro-3-nitrophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid
SMILESCC1CN(C(=O)c2ccc[nH]2)Cc2c(C(=O)O)nn(Cc3ccc(F)c([N+](=O)[O-])c3)c21
InChIInChI=1S/C20H18FN5O5/c1-11-8-24(19(27)15-3-2-6-22-15)10-13-17(20(28)29)23-25(18(11)13)9-12-4-5-14(21)16(7-12)26(30)31/h2-7,11,22H,8-10H2,1H3,(H,28,29)
InChIKeyFWBXZNRXEXQRNU-UHFFFAOYSA-N
XLogP2.76
TPSA134.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.39
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 1-[(4-fluoro-3-nitrophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid?
The IUPAC name of 1-[(4-fluoro-3-nitrophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid (CID 139344933) is 1-[(4-fluoro-3-nitrophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-fluoro-3-nitrophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid?
The canonical SMILES for 1-[(4-fluoro-3-nitrophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid is CC1CN(C(=O)c2ccc[nH]2)Cc2c(C(=O)O)nn(Cc3ccc(F)c([N+](=O)[O-])c3)c21.
What is the InChIKey of 1-[(4-fluoro-3-nitrophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid?
The InChIKey is FWBXZNRXEXQRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O5/c1-11-8-24(19(27)15-3-2-6-22-15)10-13-17(20(28)29)23-25(18(11)13)9-12-4-5-14(21)16(7-12)26(30)31/h2-7,11,22H,8-10H2,1H3,(H,28,29).
What are the key properties of 1-[(4-fluoro-3-nitrophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid?
1-[(4-fluoro-3-nitrophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid has a molecular weight of 427.39 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluoro-3-nitrophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 139344933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).