ethane;6-(2-fluorophenyl)-4H-pyrazolo[1,5-a][1,4]benzodiazepine-3-carboxylic acid

C20H18FN3O2 — CID 164864021

IUPACethane;6-(2-fluorophenyl)-4H-pyrazolo[1,5-a][1,4]benzodiazepine-3-carboxylic acid
SMILESCC.O=C(O)c1cnn2c1CN=C(c1ccccc1F)c1ccccc1-2
InChIInChI=1S/C18H12FN3O2.C2H6/c19-14-7-3-1-5-11(14)17-12-6-2-4-8-15(12)22-16(10-20-17)13(9-21-22)18(23)24;1-2/h1-9H,10H2,(H,23,24);1-2H3
InChIKeySOPXPGKQONFRLB-UHFFFAOYSA-N
MW351.38 g/mol
LogP4.09
Rot. Bonds2

About ethane;6-(2-fluorophenyl)-4H-pyrazolo[1,5-a][1,4]benzodiazepine-3-carboxylic acid

ethane;6-(2-fluorophenyl)-4H-pyrazolo[1,5-a][1,4]benzodiazepine-3-carboxylic acid (PubChem CID 164864021) has the molecular formula C20H18FN3O2 and a molecular weight of 351.38 g/mol. Its IUPAC name is ethane;6-(2-fluorophenyl)-4H-pyrazolo[1,5-a][1,4]benzodiazepine-3-carboxylic acid.

Molecular Properties

Compound Nameethane;6-(2-fluorophenyl)-4H-pyrazolo[1,5-a][1,4]benzodiazepine-3-carboxylic acid
PubChem CID164864021
Molecular FormulaC20H18FN3O2
Molecular Weight351.38 g/mol
Exact Mass351.14
IUPAC Nameethane;6-(2-fluorophenyl)-4H-pyrazolo[1,5-a][1,4]benzodiazepine-3-carboxylic acid
SMILESCC.O=C(O)c1cnn2c1CN=C(c1ccccc1F)c1ccccc1-2
InChIInChI=1S/C18H12FN3O2.C2H6/c19-14-7-3-1-5-11(14)17-12-6-2-4-8-15(12)22-16(10-20-17)13(9-21-22)18(23)24;1-2/h1-9H,10H2,(H,23,24);1-2H3
InChIKeySOPXPGKQONFRLB-UHFFFAOYSA-N
XLogP4.09
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;6-(2-fluorophenyl)-4H-pyrazolo[1,5-a][1,4]benzodiazepine-3-carboxylic acid?
The IUPAC name of ethane;6-(2-fluorophenyl)-4H-pyrazolo[1,5-a][1,4]benzodiazepine-3-carboxylic acid (CID 164864021) is ethane;6-(2-fluorophenyl)-4H-pyrazolo[1,5-a][1,4]benzodiazepine-3-carboxylic acid.
What is the SMILES notation for ethane;6-(2-fluorophenyl)-4H-pyrazolo[1,5-a][1,4]benzodiazepine-3-carboxylic acid?
The canonical SMILES for ethane;6-(2-fluorophenyl)-4H-pyrazolo[1,5-a][1,4]benzodiazepine-3-carboxylic acid is CC.O=C(O)c1cnn2c1CN=C(c1ccccc1F)c1ccccc1-2.
What is the InChIKey of ethane;6-(2-fluorophenyl)-4H-pyrazolo[1,5-a][1,4]benzodiazepine-3-carboxylic acid?
The InChIKey is SOPXPGKQONFRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN3O2.C2H6/c19-14-7-3-1-5-11(14)17-12-6-2-4-8-15(12)22-16(10-20-17)13(9-21-22)18(23)24;1-2/h1-9H,10H2,(H,23,24);1-2H3.
What are the key properties of ethane;6-(2-fluorophenyl)-4H-pyrazolo[1,5-a][1,4]benzodiazepine-3-carboxylic acid?
ethane;6-(2-fluorophenyl)-4H-pyrazolo[1,5-a][1,4]benzodiazepine-3-carboxylic acid has a molecular weight of 351.38 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-(2-fluorophenyl)-4H-pyrazolo[1,5-a][1,4]benzodiazepine-3-carboxylic acid is sourced from PubChem (CID 164864021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).