1-(4-chloro-3-fluorophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxylic acid

C13H10ClFN2O3 — CID 61470330

IUPAC1-(4-chloro-3-fluorophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2ccc(Cl)c(F)c2)c2c1COCC2
InChIInChI=1S/C13H10ClFN2O3/c14-9-2-1-7(5-10(9)15)17-11-3-4-20-6-8(11)12(16-17)13(18)19/h1-2,5H,3-4,6H2,(H,18,19)
InChIKeyAXTIUKCKMHDASU-UHFFFAOYSA-N
MW296.69 g/mol
LogP2.44
Rot. Bonds2

About 1-(4-chloro-3-fluorophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxylic acid

1-(4-chloro-3-fluorophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxylic acid (PubChem CID 61470330) has the molecular formula C13H10ClFN2O3 and a molecular weight of 296.69 g/mol. Its IUPAC name is 1-(4-chloro-3-fluorophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-chloro-3-fluorophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxylic acid
PubChem CID61470330
Molecular FormulaC13H10ClFN2O3
Molecular Weight296.69 g/mol
Exact Mass296.04
IUPAC Name1-(4-chloro-3-fluorophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2ccc(Cl)c(F)c2)c2c1COCC2
InChIInChI=1S/C13H10ClFN2O3/c14-9-2-1-7(5-10(9)15)17-11-3-4-20-6-8(11)12(16-17)13(18)19/h1-2,5H,3-4,6H2,(H,18,19)
InChIKeyAXTIUKCKMHDASU-UHFFFAOYSA-N
XLogP2.44
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.69
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluorophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxylic acid?
The IUPAC name of 1-(4-chloro-3-fluorophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxylic acid (CID 61470330) is 1-(4-chloro-3-fluorophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(4-chloro-3-fluorophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(4-chloro-3-fluorophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxylic acid is O=C(O)c1nn(-c2ccc(Cl)c(F)c2)c2c1COCC2.
What is the InChIKey of 1-(4-chloro-3-fluorophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxylic acid?
The InChIKey is AXTIUKCKMHDASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN2O3/c14-9-2-1-7(5-10(9)15)17-11-3-4-20-6-8(11)12(16-17)13(18)19/h1-2,5H,3-4,6H2,(H,18,19).
What are the key properties of 1-(4-chloro-3-fluorophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxylic acid?
1-(4-chloro-3-fluorophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxylic acid has a molecular weight of 296.69 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-fluorophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxylic acid is sourced from PubChem (CID 61470330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).