4-chloro-1-[2-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-oxoethyl]-5-methylpyrazole-3-carbonitrile

C19H16ClFN6O — CID 73336116

IUPAC4-chloro-1-[2-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-oxoethyl]-5-methylpyrazole-3-carbonitrile
SMILESCc1c(Cl)c(C#N)nn1CC(=O)N1CCCc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C19H16ClFN6O/c1-12-19(20)15(9-22)24-26(12)11-18(28)25-8-2-3-16-17(25)10-23-27(16)14-6-4-13(21)5-7-14/h4-7,10H,2-3,8,11H2,1H3
InChIKeySHJSACCZTKDTFN-UHFFFAOYSA-N
MW398.83 g/mol
LogP3.02
Rot. Bonds3

About 4-chloro-1-[2-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-oxoethyl]-5-methylpyrazole-3-carbonitrile

4-chloro-1-[2-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-oxoethyl]-5-methylpyrazole-3-carbonitrile (PubChem CID 73336116) has the molecular formula C19H16ClFN6O and a molecular weight of 398.83 g/mol. Its IUPAC name is 4-chloro-1-[2-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-oxoethyl]-5-methylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name4-chloro-1-[2-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-oxoethyl]-5-methylpyrazole-3-carbonitrile
PubChem CID73336116
Molecular FormulaC19H16ClFN6O
Molecular Weight398.83 g/mol
Exact Mass398.11
IUPAC Name4-chloro-1-[2-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-oxoethyl]-5-methylpyrazole-3-carbonitrile
SMILESCc1c(Cl)c(C#N)nn1CC(=O)N1CCCc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C19H16ClFN6O/c1-12-19(20)15(9-22)24-26(12)11-18(28)25-8-2-3-16-17(25)10-23-27(16)14-6-4-13(21)5-7-14/h4-7,10H,2-3,8,11H2,1H3
InChIKeySHJSACCZTKDTFN-UHFFFAOYSA-N
XLogP3.02
TPSA79.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.83
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[2-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-oxoethyl]-5-methylpyrazole-3-carbonitrile?
The IUPAC name of 4-chloro-1-[2-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-oxoethyl]-5-methylpyrazole-3-carbonitrile (CID 73336116) is 4-chloro-1-[2-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-oxoethyl]-5-methylpyrazole-3-carbonitrile.
What is the SMILES notation for 4-chloro-1-[2-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-oxoethyl]-5-methylpyrazole-3-carbonitrile?
The canonical SMILES for 4-chloro-1-[2-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-oxoethyl]-5-methylpyrazole-3-carbonitrile is Cc1c(Cl)c(C#N)nn1CC(=O)N1CCCc2c1cnn2-c1ccc(F)cc1.
What is the InChIKey of 4-chloro-1-[2-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-oxoethyl]-5-methylpyrazole-3-carbonitrile?
The InChIKey is SHJSACCZTKDTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN6O/c1-12-19(20)15(9-22)24-26(12)11-18(28)25-8-2-3-16-17(25)10-23-27(16)14-6-4-13(21)5-7-14/h4-7,10H,2-3,8,11H2,1H3.
What are the key properties of 4-chloro-1-[2-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-oxoethyl]-5-methylpyrazole-3-carbonitrile?
4-chloro-1-[2-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-oxoethyl]-5-methylpyrazole-3-carbonitrile has a molecular weight of 398.83 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[2-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-oxoethyl]-5-methylpyrazole-3-carbonitrile is sourced from PubChem (CID 73336116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).