3-[(3-ethyl-1-methylpyrazol-5-yl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide

C13H25N5O — CID 77125248

IUPAC3-[(3-ethyl-1-methylpyrazol-5-yl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide
SMILESCCc1cc(CN(CCC(N)=NO)C(C)C)n(C)n1
InChIInChI=1S/C13H25N5O/c1-5-11-8-12(17(4)15-11)9-18(10(2)3)7-6-13(14)16-19/h8,10,19H,5-7,9H2,1-4H3,(H2,14,16)
InChIKeyVKRPHUOUNUWGKB-UHFFFAOYSA-N
MW267.38 g/mol
LogP1.33
Rot. Bonds7

About 3-[(3-ethyl-1-methylpyrazol-5-yl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide

3-[(3-ethyl-1-methylpyrazol-5-yl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide (PubChem CID 77125248) has the molecular formula C13H25N5O and a molecular weight of 267.38 g/mol. Its IUPAC name is 3-[(3-ethyl-1-methylpyrazol-5-yl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name3-[(3-ethyl-1-methylpyrazol-5-yl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide
PubChem CID77125248
Molecular FormulaC13H25N5O
Molecular Weight267.38 g/mol
Exact Mass267.21
IUPAC Name3-[(3-ethyl-1-methylpyrazol-5-yl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide
SMILESCCc1cc(CN(CCC(N)=NO)C(C)C)n(C)n1
InChIInChI=1S/C13H25N5O/c1-5-11-8-12(17(4)15-11)9-18(10(2)3)7-6-13(14)16-19/h8,10,19H,5-7,9H2,1-4H3,(H2,14,16)
InChIKeyVKRPHUOUNUWGKB-UHFFFAOYSA-N
XLogP1.33
TPSA79.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.38
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethyl-1-methylpyrazol-5-yl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide?
The IUPAC name of 3-[(3-ethyl-1-methylpyrazol-5-yl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide (CID 77125248) is 3-[(3-ethyl-1-methylpyrazol-5-yl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide.
What is the SMILES notation for 3-[(3-ethyl-1-methylpyrazol-5-yl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide?
The canonical SMILES for 3-[(3-ethyl-1-methylpyrazol-5-yl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide is CCc1cc(CN(CCC(N)=NO)C(C)C)n(C)n1.
What is the InChIKey of 3-[(3-ethyl-1-methylpyrazol-5-yl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide?
The InChIKey is VKRPHUOUNUWGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N5O/c1-5-11-8-12(17(4)15-11)9-18(10(2)3)7-6-13(14)16-19/h8,10,19H,5-7,9H2,1-4H3,(H2,14,16).
What are the key properties of 3-[(3-ethyl-1-methylpyrazol-5-yl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide?
3-[(3-ethyl-1-methylpyrazol-5-yl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide has a molecular weight of 267.38 g/mol, XLogP of 1.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethyl-1-methylpyrazol-5-yl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide is sourced from PubChem (CID 77125248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).