SHJSACCZTKDTFN-UHFFFAOYSA-N

Name: SHJSACCZTKDTFN-UHFFFAOYSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₉H₁₆ClFN₆O — CID 73336116

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 SHJSACCZTKDTFN-UHFFFAOYSA-N

SHJSACCZTKDTFN-UHFFFAOYSA-N (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 Name	SHJSACCZTKDTFN-UHFFFAOYSA-N
PubChem CID	73336116
Molecular Formula	C₁₉H₁₆ClFN₆O
Molecular Weight	398.83 g/mol
Exact Mass	398.11
IUPAC Name	4-chloro-1-[2-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-oxoethyl]-5-methylpyrazole-3-carbonitrile
SMILES	Cc1c(Cl)c(C#N)nn1CC(=O)N1CCCc2c1cnn2-c1ccc(F)cc1
InChI	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
InChIKey	SHJSACCZTKDTFN-UHFFFAOYSA-N
XLogP	3.02
TPSA	79.74 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	3
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.83
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of SHJSACCZTKDTFN-UHFFFAOYSA-N?

The IUPAC name of SHJSACCZTKDTFN-UHFFFAOYSA-N (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 SHJSACCZTKDTFN-UHFFFAOYSA-N?

The canonical SMILES for SHJSACCZTKDTFN-UHFFFAOYSA-N is Cc1c(Cl)c(C#N)nn1CC(=O)N1CCCc2c1cnn2-c1ccc(F)cc1.

What is the InChIKey of SHJSACCZTKDTFN-UHFFFAOYSA-N?

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 SHJSACCZTKDTFN-UHFFFAOYSA-N?

SHJSACCZTKDTFN-UHFFFAOYSA-N 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 SHJSACCZTKDTFN-UHFFFAOYSA-N is sourced from PubChem (CID 73336116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 73336116 — identifiers, structure, computed properties (public domain)

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