2-(3-fluoropropyl)-2-[(1-prop-2-ynylpyrazol-4-yl)methyl]propanedinitrile

C13H13FN4 — CID 89006363

IUPAC2-(3-fluoropropyl)-2-[(1-prop-2-ynylpyrazol-4-yl)methyl]propanedinitrile
SMILESC#CCn1cc(CC(C#N)(C#N)CCCF)cn1
InChIInChI=1S/C13H13FN4/c1-2-6-18-9-12(8-17-18)7-13(10-15,11-16)4-3-5-14/h1,8-9H,3-7H2
InChIKeyGXTCJTPEWQRTNA-UHFFFAOYSA-N
MW244.27 g/mol
LogP1.84
Rot. Bonds6

About 2-(3-fluoropropyl)-2-[(1-prop-2-ynylpyrazol-4-yl)methyl]propanedinitrile

2-(3-fluoropropyl)-2-[(1-prop-2-ynylpyrazol-4-yl)methyl]propanedinitrile (PubChem CID 89006363) has the molecular formula C13H13FN4 and a molecular weight of 244.27 g/mol. Its IUPAC name is 2-(3-fluoropropyl)-2-[(1-prop-2-ynylpyrazol-4-yl)methyl]propanedinitrile.

Molecular Properties

Compound Name2-(3-fluoropropyl)-2-[(1-prop-2-ynylpyrazol-4-yl)methyl]propanedinitrile
PubChem CID89006363
Molecular FormulaC13H13FN4
Molecular Weight244.27 g/mol
Exact Mass244.11
IUPAC Name2-(3-fluoropropyl)-2-[(1-prop-2-ynylpyrazol-4-yl)methyl]propanedinitrile
SMILESC#CCn1cc(CC(C#N)(C#N)CCCF)cn1
InChIInChI=1S/C13H13FN4/c1-2-6-18-9-12(8-17-18)7-13(10-15,11-16)4-3-5-14/h1,8-9H,3-7H2
InChIKeyGXTCJTPEWQRTNA-UHFFFAOYSA-N
XLogP1.84
TPSA65.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3-fluoropropyl)-2-[(1-prop-2-ynylpyrazol-4-yl)methyl]propanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoropropyl)-2-[(1-prop-2-ynylpyrazol-4-yl)methyl]propanedinitrile?
The IUPAC name of 2-(3-fluoropropyl)-2-[(1-prop-2-ynylpyrazol-4-yl)methyl]propanedinitrile (CID 89006363) is 2-(3-fluoropropyl)-2-[(1-prop-2-ynylpyrazol-4-yl)methyl]propanedinitrile.
What is the SMILES notation for 2-(3-fluoropropyl)-2-[(1-prop-2-ynylpyrazol-4-yl)methyl]propanedinitrile?
The canonical SMILES for 2-(3-fluoropropyl)-2-[(1-prop-2-ynylpyrazol-4-yl)methyl]propanedinitrile is C#CCn1cc(CC(C#N)(C#N)CCCF)cn1.
What is the InChIKey of 2-(3-fluoropropyl)-2-[(1-prop-2-ynylpyrazol-4-yl)methyl]propanedinitrile?
The InChIKey is GXTCJTPEWQRTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4/c1-2-6-18-9-12(8-17-18)7-13(10-15,11-16)4-3-5-14/h1,8-9H,3-7H2.
What are the key properties of 2-(3-fluoropropyl)-2-[(1-prop-2-ynylpyrazol-4-yl)methyl]propanedinitrile?
2-(3-fluoropropyl)-2-[(1-prop-2-ynylpyrazol-4-yl)methyl]propanedinitrile has a molecular weight of 244.27 g/mol, XLogP of 1.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoropropyl)-2-[(1-prop-2-ynylpyrazol-4-yl)methyl]propanedinitrile is sourced from PubChem (CID 89006363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).