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

C15H17N5 — CID 2324502

IUPACN-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-N'-methylbenzenecarboximidamide
SMILESC/N=C(/Nc1cc(C)nn1CCC#N)c1ccccc1
InChIInChI=1S/C15H17N5/c1-12-11-14(20(19-12)10-6-9-16)18-15(17-2)13-7-4-3-5-8-13/h3-5,7-8,11H,6,10H2,1-2H3,(H,17,18)
InChIKeyOFKILLPFCWTLHD-UHFFFAOYSA-N
MW267.34 g/mol
LogP2.59
Rot. Bonds4

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

N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-N'-methylbenzenecarboximidamide (PubChem CID 2324502) has the molecular formula C15H17N5 and a molecular weight of 267.34 g/mol. Its IUPAC name is N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-N'-methylbenzenecarboximidamide.

Molecular Properties

Compound NameN-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-N'-methylbenzenecarboximidamide
PubChem CID2324502
Molecular FormulaC15H17N5
Molecular Weight267.34 g/mol
Exact Mass267.15
IUPAC NameN-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-N'-methylbenzenecarboximidamide
SMILESC/N=C(/Nc1cc(C)nn1CCC#N)c1ccccc1
InChIInChI=1S/C15H17N5/c1-12-11-14(20(19-12)10-6-9-16)18-15(17-2)13-7-4-3-5-8-13/h3-5,7-8,11H,6,10H2,1-2H3,(H,17,18)
InChIKeyOFKILLPFCWTLHD-UHFFFAOYSA-N
XLogP2.59
TPSA66.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.34
LogP ≤ 52.59
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]-N'-methylbenzenecarboximidamide?
The IUPAC name of N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-N'-methylbenzenecarboximidamide (CID 2324502) is N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-N'-methylbenzenecarboximidamide.
What is the SMILES notation for N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-N'-methylbenzenecarboximidamide?
The canonical SMILES for N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-N'-methylbenzenecarboximidamide is C/N=C(/Nc1cc(C)nn1CCC#N)c1ccccc1.
What is the InChIKey of N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-N'-methylbenzenecarboximidamide?
The InChIKey is OFKILLPFCWTLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5/c1-12-11-14(20(19-12)10-6-9-16)18-15(17-2)13-7-4-3-5-8-13/h3-5,7-8,11H,6,10H2,1-2H3,(H,17,18).
What are the key properties of N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-N'-methylbenzenecarboximidamide?
N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-N'-methylbenzenecarboximidamide has a molecular weight of 267.34 g/mol, XLogP of 2.59, 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]-N'-methylbenzenecarboximidamide is sourced from PubChem (CID 2324502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).