N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-2-fluoro-N'-methylbenzenecarboximidamide

C15H16FN5 — CID 2324656

IUPACN-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-2-fluoro-N'-methylbenzenecarboximidamide
SMILESC/N=C(/Nc1cc(C)nn1CCC#N)c1ccccc1F
InChIInChI=1S/C15H16FN5/c1-11-10-14(21(20-11)9-5-8-17)19-15(18-2)12-6-3-4-7-13(12)16/h3-4,6-7,10H,5,9H2,1-2H3,(H,18,19)
InChIKeyYVQZORPFNCHPCJ-UHFFFAOYSA-N
MW285.33 g/mol
LogP2.73
Rot. Bonds4

About N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-2-fluoro-N'-methylbenzenecarboximidamide

N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-2-fluoro-N'-methylbenzenecarboximidamide (PubChem CID 2324656) has the molecular formula C15H16FN5 and a molecular weight of 285.33 g/mol. Its IUPAC name is N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-2-fluoro-N'-methylbenzenecarboximidamide.

Molecular Properties

Compound NameN-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-2-fluoro-N'-methylbenzenecarboximidamide
PubChem CID2324656
Molecular FormulaC15H16FN5
Molecular Weight285.33 g/mol
Exact Mass285.14
IUPAC NameN-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-2-fluoro-N'-methylbenzenecarboximidamide
SMILESC/N=C(/Nc1cc(C)nn1CCC#N)c1ccccc1F
InChIInChI=1S/C15H16FN5/c1-11-10-14(21(20-11)9-5-8-17)19-15(18-2)12-6-3-4-7-13(12)16/h3-4,6-7,10H,5,9H2,1-2H3,(H,18,19)
InChIKeyYVQZORPFNCHPCJ-UHFFFAOYSA-N
XLogP2.73
TPSA66.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-2-fluoro-N'-methylbenzenecarboximidamide?
The IUPAC name of N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-2-fluoro-N'-methylbenzenecarboximidamide (CID 2324656) is N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-2-fluoro-N'-methylbenzenecarboximidamide.
What is the SMILES notation for N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-2-fluoro-N'-methylbenzenecarboximidamide?
The canonical SMILES for N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-2-fluoro-N'-methylbenzenecarboximidamide is C/N=C(/Nc1cc(C)nn1CCC#N)c1ccccc1F.
What is the InChIKey of N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-2-fluoro-N'-methylbenzenecarboximidamide?
The InChIKey is YVQZORPFNCHPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN5/c1-11-10-14(21(20-11)9-5-8-17)19-15(18-2)12-6-3-4-7-13(12)16/h3-4,6-7,10H,5,9H2,1-2H3,(H,18,19).
What are the key properties of N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-2-fluoro-N'-methylbenzenecarboximidamide?
N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-2-fluoro-N'-methylbenzenecarboximidamide has a molecular weight of 285.33 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-2-fluoro-N'-methylbenzenecarboximidamide is sourced from PubChem (CID 2324656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).