1-benzyl-5-methoxypyrazole-3-carboximidamide

C12H14N4O — CID 118962272

IUPAC1-benzyl-5-methoxypyrazole-3-carboximidamide
SMILES[H]/N=C(\N)c1cc(OC)n(Cc2ccccc2)n1
InChIInChI=1S/C12H14N4O/c1-17-11-7-10(12(13)14)15-16(11)8-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H3,13,14)
InChIKeyQNFZLWLSANHGON-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.22
Rot. Bonds4

About 1-benzyl-5-methoxypyrazole-3-carboximidamide

1-benzyl-5-methoxypyrazole-3-carboximidamide (PubChem CID 118962272) has the molecular formula C12H14N4O and a molecular weight of 230.27 g/mol. Its IUPAC name is 1-benzyl-5-methoxypyrazole-3-carboximidamide.

Molecular Properties

Compound Name1-benzyl-5-methoxypyrazole-3-carboximidamide
PubChem CID118962272
Molecular FormulaC12H14N4O
Molecular Weight230.27 g/mol
Exact Mass230.12
IUPAC Name1-benzyl-5-methoxypyrazole-3-carboximidamide
SMILES[H]/N=C(\N)c1cc(OC)n(Cc2ccccc2)n1
InChIInChI=1S/C12H14N4O/c1-17-11-7-10(12(13)14)15-16(11)8-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H3,13,14)
InChIKeyQNFZLWLSANHGON-UHFFFAOYSA-N
XLogP1.22
TPSA76.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.22
H-Bond Donors ≤ 52
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 1-benzyl-5-methoxypyrazole-3-carboximidamide?
The IUPAC name of 1-benzyl-5-methoxypyrazole-3-carboximidamide (CID 118962272) is 1-benzyl-5-methoxypyrazole-3-carboximidamide.
What is the SMILES notation for 1-benzyl-5-methoxypyrazole-3-carboximidamide?
The canonical SMILES for 1-benzyl-5-methoxypyrazole-3-carboximidamide is [H]/N=C(\N)c1cc(OC)n(Cc2ccccc2)n1.
What is the InChIKey of 1-benzyl-5-methoxypyrazole-3-carboximidamide?
The InChIKey is QNFZLWLSANHGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O/c1-17-11-7-10(12(13)14)15-16(11)8-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H3,13,14).
What are the key properties of 1-benzyl-5-methoxypyrazole-3-carboximidamide?
1-benzyl-5-methoxypyrazole-3-carboximidamide has a molecular weight of 230.27 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-methoxypyrazole-3-carboximidamide is sourced from PubChem (CID 118962272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).