2-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylidene]propanedinitrile

C18H11N5 — CID 904285

IUPAC2-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1cn(-c2ccccc2)nc1-c1ccncc1
InChIInChI=1S/C18H11N5/c19-11-14(12-20)10-16-13-23(17-4-2-1-3-5-17)22-18(16)15-6-8-21-9-7-15/h1-10,13H
InChIKeyRXZYGYZQHCTWCI-UHFFFAOYSA-N
MW297.32 g/mol
LogP3.36
Rot. Bonds3

About 2-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylidene]propanedinitrile

2-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylidene]propanedinitrile (PubChem CID 904285) has the molecular formula C18H11N5 and a molecular weight of 297.32 g/mol. Its IUPAC name is 2-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylidene]propanedinitrile
PubChem CID904285
Molecular FormulaC18H11N5
Molecular Weight297.32 g/mol
Exact Mass297.10
IUPAC Name2-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1cn(-c2ccccc2)nc1-c1ccncc1
InChIInChI=1S/C18H11N5/c19-11-14(12-20)10-16-13-23(17-4-2-1-3-5-17)22-18(16)15-6-8-21-9-7-15/h1-10,13H
InChIKeyRXZYGYZQHCTWCI-UHFFFAOYSA-N
XLogP3.36
TPSA78.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]methylidene]propanedinitrile
CID 3727889
(E)-2-cyano-N-phenyl-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enamide
CID 78814569
(E)-2-cyano-N-(4-fluorophenyl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enamide
CID 9030034
(E)-2-cyano-N-[(1S)-1-phenylethyl]-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enamide
CID 9030448
2-cyano-N-(1-phenylethyl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enamide
CID 5261622
(Z)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
CID 2688371
(E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
CID 2688370
(E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate
CID 2345073
(E)-3-(1,3-diphenylpyrazol-4-yl)-2-methylsulfonylprop-2-enenitrile
CID 8828373
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enamide
CID 18269374
N-methyl-N-[(Z)-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]aniline
CID 9023555
(E)-2-cyano-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 877281

Frequently Asked Questions

What is the IUPAC name of 2-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylidene]propanedinitrile?
The IUPAC name of 2-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylidene]propanedinitrile (CID 904285) is 2-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylidene]propanedinitrile?
The canonical SMILES for 2-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylidene]propanedinitrile is N#CC(C#N)=Cc1cn(-c2ccccc2)nc1-c1ccncc1.
What is the InChIKey of 2-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylidene]propanedinitrile?
The InChIKey is RXZYGYZQHCTWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N5/c19-11-14(12-20)10-16-13-23(17-4-2-1-3-5-17)22-18(16)15-6-8-21-9-7-15/h1-10,13H.
What are the key properties of 2-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylidene]propanedinitrile?
2-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylidene]propanedinitrile has a molecular weight of 297.32 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylidene]propanedinitrile is sourced from PubChem (CID 904285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).