5-[2-(aminomethyl)phenyl]-3,4-dihydropyrazole-2-carboximidamide

C11H15N5 — CID 175382479

IUPAC5-[2-(aminomethyl)phenyl]-3,4-dihydropyrazole-2-carboximidamide
SMILES[H]/N=C(\N)N1CCC(c2ccccc2CN)=N1
InChIInChI=1S/C11H15N5/c12-7-8-3-1-2-4-9(8)10-5-6-16(15-10)11(13)14/h1-4H,5-7,12H2,(H3,13,14)
InChIKeyCCXDXCHFOGFCQA-UHFFFAOYSA-N
MW217.28 g/mol
LogP0.45
Rot. Bonds2

About 5-[2-(aminomethyl)phenyl]-3,4-dihydropyrazole-2-carboximidamide

5-[2-(aminomethyl)phenyl]-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 175382479) has the molecular formula C11H15N5 and a molecular weight of 217.28 g/mol. Its IUPAC name is 5-[2-(aminomethyl)phenyl]-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

Compound Name5-[2-(aminomethyl)phenyl]-3,4-dihydropyrazole-2-carboximidamide
PubChem CID175382479
Molecular FormulaC11H15N5
Molecular Weight217.28 g/mol
Exact Mass217.13
IUPAC Name5-[2-(aminomethyl)phenyl]-3,4-dihydropyrazole-2-carboximidamide
SMILES[H]/N=C(\N)N1CCC(c2ccccc2CN)=N1
InChIInChI=1S/C11H15N5/c12-7-8-3-1-2-4-9(8)10-5-6-16(15-10)11(13)14/h1-4H,5-7,12H2,(H3,13,14)
InChIKeyCCXDXCHFOGFCQA-UHFFFAOYSA-N
XLogP0.45
TPSA91.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.28
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 5-[2-(aminomethyl)phenyl]-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of 5-[2-(aminomethyl)phenyl]-3,4-dihydropyrazole-2-carboximidamide (CID 175382479) is 5-[2-(aminomethyl)phenyl]-3,4-dihydropyrazole-2-carboximidamide.
What is the SMILES notation for 5-[2-(aminomethyl)phenyl]-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for 5-[2-(aminomethyl)phenyl]-3,4-dihydropyrazole-2-carboximidamide is [H]/N=C(\N)N1CCC(c2ccccc2CN)=N1.
What is the InChIKey of 5-[2-(aminomethyl)phenyl]-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is CCXDXCHFOGFCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5/c12-7-8-3-1-2-4-9(8)10-5-6-16(15-10)11(13)14/h1-4H,5-7,12H2,(H3,13,14).
What are the key properties of 5-[2-(aminomethyl)phenyl]-3,4-dihydropyrazole-2-carboximidamide?
5-[2-(aminomethyl)phenyl]-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 217.28 g/mol, XLogP of 0.45, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(aminomethyl)phenyl]-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 175382479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).