4-[amino-[(1Z)-4-[2-(2-fluorophenyl)pyrazol-3-yl]-3-oxopenta-1,4-dienyl]amino]pyridine-2-carbonitrile

C20H15FN6O — CID 70222872

IUPAC4-[amino-[(1Z)-4-[2-(2-fluorophenyl)pyrazol-3-yl]-3-oxopenta-1,4-dienyl]amino]pyridine-2-carbonitrile
SMILESC=C(C(=O)/C=C\N(N)c1ccnc(C#N)c1)c1ccnn1-c1ccccc1F
InChIInChI=1S/C20H15FN6O/c1-14(18-7-10-25-27(18)19-5-3-2-4-17(19)21)20(28)8-11-26(23)16-6-9-24-15(12-16)13-22/h2-12H,1,23H2/b11-8-
InChIKeyGUJRKPGKDSNGQC-FLIBITNWSA-N
MW374.38 g/mol
LogP2.75
Rot. Bonds6

About 4-[amino-[(1Z)-4-[2-(2-fluorophenyl)pyrazol-3-yl]-3-oxopenta-1,4-dienyl]amino]pyridine-2-carbonitrile

4-[amino-[(1Z)-4-[2-(2-fluorophenyl)pyrazol-3-yl]-3-oxopenta-1,4-dienyl]amino]pyridine-2-carbonitrile (PubChem CID 70222872) has the molecular formula C20H15FN6O and a molecular weight of 374.38 g/mol. Its IUPAC name is 4-[amino-[(1Z)-4-[2-(2-fluorophenyl)pyrazol-3-yl]-3-oxopenta-1,4-dienyl]amino]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[amino-[(1Z)-4-[2-(2-fluorophenyl)pyrazol-3-yl]-3-oxopenta-1,4-dienyl]amino]pyridine-2-carbonitrile
PubChem CID70222872
Molecular FormulaC20H15FN6O
Molecular Weight374.38 g/mol
Exact Mass374.13
IUPAC Name4-[amino-[(1Z)-4-[2-(2-fluorophenyl)pyrazol-3-yl]-3-oxopenta-1,4-dienyl]amino]pyridine-2-carbonitrile
SMILESC=C(C(=O)/C=C\N(N)c1ccnc(C#N)c1)c1ccnn1-c1ccccc1F
InChIInChI=1S/C20H15FN6O/c1-14(18-7-10-25-27(18)19-5-3-2-4-17(19)21)20(28)8-11-26(23)16-6-9-24-15(12-16)13-22/h2-12H,1,23H2/b11-8-
InChIKeyGUJRKPGKDSNGQC-FLIBITNWSA-N
XLogP2.75
TPSA100.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.38
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[amino-[(1Z)-4-[2-(2-fluorophenyl)pyrazol-3-yl]-3-oxopenta-1,4-dienyl]amino]pyridine-2-carbonitrile?
The IUPAC name of 4-[amino-[(1Z)-4-[2-(2-fluorophenyl)pyrazol-3-yl]-3-oxopenta-1,4-dienyl]amino]pyridine-2-carbonitrile (CID 70222872) is 4-[amino-[(1Z)-4-[2-(2-fluorophenyl)pyrazol-3-yl]-3-oxopenta-1,4-dienyl]amino]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[amino-[(1Z)-4-[2-(2-fluorophenyl)pyrazol-3-yl]-3-oxopenta-1,4-dienyl]amino]pyridine-2-carbonitrile?
The canonical SMILES for 4-[amino-[(1Z)-4-[2-(2-fluorophenyl)pyrazol-3-yl]-3-oxopenta-1,4-dienyl]amino]pyridine-2-carbonitrile is C=C(C(=O)/C=C\N(N)c1ccnc(C#N)c1)c1ccnn1-c1ccccc1F.
What is the InChIKey of 4-[amino-[(1Z)-4-[2-(2-fluorophenyl)pyrazol-3-yl]-3-oxopenta-1,4-dienyl]amino]pyridine-2-carbonitrile?
The InChIKey is GUJRKPGKDSNGQC-FLIBITNWSA-N. The full InChI is InChI=1S/C20H15FN6O/c1-14(18-7-10-25-27(18)19-5-3-2-4-17(19)21)20(28)8-11-26(23)16-6-9-24-15(12-16)13-22/h2-12H,1,23H2/b11-8-.
What are the key properties of 4-[amino-[(1Z)-4-[2-(2-fluorophenyl)pyrazol-3-yl]-3-oxopenta-1,4-dienyl]amino]pyridine-2-carbonitrile?
4-[amino-[(1Z)-4-[2-(2-fluorophenyl)pyrazol-3-yl]-3-oxopenta-1,4-dienyl]amino]pyridine-2-carbonitrile has a molecular weight of 374.38 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino-[(1Z)-4-[2-(2-fluorophenyl)pyrazol-3-yl]-3-oxopenta-1,4-dienyl]amino]pyridine-2-carbonitrile is sourced from PubChem (CID 70222872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).