N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-(N'-hydroxycarbamimidoyl)butanamide

C12H21N5O2 — CID 103955907

IUPACN-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-(N'-hydroxycarbamimidoyl)butanamide
SMILESCCc1nn(C)cc1CNC(=O)C(CC)C(N)=NO
InChIInChI=1S/C12H21N5O2/c1-4-9(11(13)16-19)12(18)14-6-8-7-17(3)15-10(8)5-2/h7,9,19H,4-6H2,1-3H3,(H2,13,16)(H,14,18)
InChIKeyDGZNIYGADQFZRI-UHFFFAOYSA-N
MW267.33 g/mol
LogP0.37
Rot. Bonds6

About N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-(N'-hydroxycarbamimidoyl)butanamide

N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-(N'-hydroxycarbamimidoyl)butanamide (PubChem CID 103955907) has the molecular formula C12H21N5O2 and a molecular weight of 267.33 g/mol. Its IUPAC name is N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-(N'-hydroxycarbamimidoyl)butanamide.

Molecular Properties

Compound NameN-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-(N'-hydroxycarbamimidoyl)butanamide
PubChem CID103955907
Molecular FormulaC12H21N5O2
Molecular Weight267.33 g/mol
Exact Mass267.17
IUPAC NameN-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-(N'-hydroxycarbamimidoyl)butanamide
SMILESCCc1nn(C)cc1CNC(=O)C(CC)C(N)=NO
InChIInChI=1S/C12H21N5O2/c1-4-9(11(13)16-19)12(18)14-6-8-7-17(3)15-10(8)5-2/h7,9,19H,4-6H2,1-3H3,(H2,13,16)(H,14,18)
InChIKeyDGZNIYGADQFZRI-UHFFFAOYSA-N
XLogP0.37
TPSA105.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 50.37
H-Bond Donors ≤ 53
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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Related Compounds

(3Z)-3-amino-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-hydroxyimino-2-methylpropanamide
CID 112671821
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide
CID 115991428
2-bromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]butanamide
CID 112668671
3-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-N'-hydroxy-2-methylpropanimidamide
CID 112670019
2-(aminomethyl)-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4,4-dimethylpentanamide
CID 107472643
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(N'-hydroxycarbamimidoyl)butanamide
CID 114170957
3-amino-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-hydroxyimino-2-methylpropanamide
CID 113358295
N-(1,3-dimethylpyrazol-4-yl)-2-(N'-hydroxycarbamimidoyl)butanamide
CID 102806891
3-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1,1-dimethylurea
CID 115887051
2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]propanamide
CID 112549216
2-amino-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-thiophen-2-ylacetamide
CID 112669206
2-(butan-2-ylamino)-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]acetamide
CID 112669166

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-(N'-hydroxycarbamimidoyl)butanamide?
The IUPAC name of N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-(N'-hydroxycarbamimidoyl)butanamide (CID 103955907) is N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-(N'-hydroxycarbamimidoyl)butanamide.
What is the SMILES notation for N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-(N'-hydroxycarbamimidoyl)butanamide?
The canonical SMILES for N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-(N'-hydroxycarbamimidoyl)butanamide is CCc1nn(C)cc1CNC(=O)C(CC)C(N)=NO.
What is the InChIKey of N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-(N'-hydroxycarbamimidoyl)butanamide?
The InChIKey is DGZNIYGADQFZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2/c1-4-9(11(13)16-19)12(18)14-6-8-7-17(3)15-10(8)5-2/h7,9,19H,4-6H2,1-3H3,(H2,13,16)(H,14,18).
What are the key properties of N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-(N'-hydroxycarbamimidoyl)butanamide?
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-(N'-hydroxycarbamimidoyl)butanamide has a molecular weight of 267.33 g/mol, XLogP of 0.37, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-(N'-hydroxycarbamimidoyl)butanamide is sourced from PubChem (CID 103955907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).