2-fluoro-4-[3-formyl-2-methyl-1-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-3H-pyrazol-5-yl]benzonitrile

C22H23FN6O — CID 171818027

IUPAC2-fluoro-4-[3-formyl-2-methyl-1-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-3H-pyrazol-5-yl]benzonitrile
SMILESCN1CCN(c2ccc(N3C(c4ccc(C#N)c(F)c4)=CC(C=O)N3C)nc2)CC1
InChIInChI=1S/C22H23FN6O/c1-26-7-9-28(10-8-26)18-5-6-22(25-14-18)29-21(12-19(15-30)27(29)2)16-3-4-17(13-24)20(23)11-16/h3-6,11-12,14-15,19H,7-10H2,1-2H3
InChIKeyRCMJIAOAZKUZDZ-UHFFFAOYSA-N
MW406.47 g/mol
LogP2.12
Rot. Bonds4

About 2-fluoro-4-[3-formyl-2-methyl-1-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-3H-pyrazol-5-yl]benzonitrile

2-fluoro-4-[3-formyl-2-methyl-1-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-3H-pyrazol-5-yl]benzonitrile (PubChem CID 171818027) has the molecular formula C22H23FN6O and a molecular weight of 406.47 g/mol. Its IUPAC name is 2-fluoro-4-[3-formyl-2-methyl-1-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-3H-pyrazol-5-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[3-formyl-2-methyl-1-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-3H-pyrazol-5-yl]benzonitrile
PubChem CID171818027
Molecular FormulaC22H23FN6O
Molecular Weight406.47 g/mol
Exact Mass406.19
IUPAC Name2-fluoro-4-[3-formyl-2-methyl-1-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-3H-pyrazol-5-yl]benzonitrile
SMILESCN1CCN(c2ccc(N3C(c4ccc(C#N)c(F)c4)=CC(C=O)N3C)nc2)CC1
InChIInChI=1S/C22H23FN6O/c1-26-7-9-28(10-8-26)18-5-6-22(25-14-18)29-21(12-19(15-30)27(29)2)16-3-4-17(13-24)20(23)11-16/h3-6,11-12,14-15,19H,7-10H2,1-2H3
InChIKeyRCMJIAOAZKUZDZ-UHFFFAOYSA-N
XLogP2.12
TPSA66.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[3-formyl-2-methyl-1-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-3H-pyrazol-5-yl]benzonitrile?
The IUPAC name of 2-fluoro-4-[3-formyl-2-methyl-1-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-3H-pyrazol-5-yl]benzonitrile (CID 171818027) is 2-fluoro-4-[3-formyl-2-methyl-1-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-3H-pyrazol-5-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[3-formyl-2-methyl-1-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-3H-pyrazol-5-yl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[3-formyl-2-methyl-1-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-3H-pyrazol-5-yl]benzonitrile is CN1CCN(c2ccc(N3C(c4ccc(C#N)c(F)c4)=CC(C=O)N3C)nc2)CC1.
What is the InChIKey of 2-fluoro-4-[3-formyl-2-methyl-1-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-3H-pyrazol-5-yl]benzonitrile?
The InChIKey is RCMJIAOAZKUZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O/c1-26-7-9-28(10-8-26)18-5-6-22(25-14-18)29-21(12-19(15-30)27(29)2)16-3-4-17(13-24)20(23)11-16/h3-6,11-12,14-15,19H,7-10H2,1-2H3.
What are the key properties of 2-fluoro-4-[3-formyl-2-methyl-1-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-3H-pyrazol-5-yl]benzonitrile?
2-fluoro-4-[3-formyl-2-methyl-1-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-3H-pyrazol-5-yl]benzonitrile has a molecular weight of 406.47 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[3-formyl-2-methyl-1-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-3H-pyrazol-5-yl]benzonitrile is sourced from PubChem (CID 171818027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).