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

C13H23N5O2 — CID 115991428

IUPACN-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide
SMILESCCc1nn(C)cc1CNC(=O)C(/C(N)=N/O)C(C)C
InChIInChI=1S/C13H23N5O2/c1-5-10-9(7-18(4)16-10)6-15-13(19)11(8(2)3)12(14)17-20/h7-8,11,20H,5-6H2,1-4H3,(H2,14,17)(H,15,19)
InChIKeyICKDCJAXAUGSEO-UHFFFAOYSA-N
MW281.36 g/mol
LogP0.62
Rot. Bonds6

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

N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide (PubChem CID 115991428) has the molecular formula C13H23N5O2 and a molecular weight of 281.36 g/mol. Its IUPAC name is N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide
PubChem CID115991428
Molecular FormulaC13H23N5O2
Molecular Weight281.36 g/mol
Exact Mass281.19
IUPAC NameN-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide
SMILESCCc1nn(C)cc1CNC(=O)C(/C(N)=N/O)C(C)C
InChIInChI=1S/C13H23N5O2/c1-5-10-9(7-18(4)16-10)6-15-13(19)11(8(2)3)12(14)17-20/h7-8,11,20H,5-6H2,1-4H3,(H2,14,17)(H,15,19)
InChIKeyICKDCJAXAUGSEO-UHFFFAOYSA-N
XLogP0.62
TPSA105.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 50.62
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-(N'-hydroxycarbamimidoyl)butanamide
CID 103955907
3-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-N'-hydroxy-2-methylpropanimidamide
CID 112670019
2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butanamide
CID 55037656
2-bromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]butanamide
CID 112668671
3-amino-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-hydroxyimino-2-methylpropanamide
CID 113358295
2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]propanamide
CID 112549216
2-(aminomethyl)-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4,4-dimethylpentanamide
CID 107472643
3-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1,1-dimethylurea
CID 115887051
2-amino-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-thiophen-2-ylacetamide
CID 112669206
1-(aminomethyl)-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]cyclopropane-1-carboxamide
CID 112668695
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide
CID 77046191

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide?
The IUPAC name of N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide (CID 115991428) is N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide.
What is the SMILES notation for N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide?
The canonical SMILES for N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide is CCc1nn(C)cc1CNC(=O)C(/C(N)=N/O)C(C)C.
What is the InChIKey of N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide?
The InChIKey is ICKDCJAXAUGSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O2/c1-5-10-9(7-18(4)16-10)6-15-13(19)11(8(2)3)12(14)17-20/h7-8,11,20H,5-6H2,1-4H3,(H2,14,17)(H,15,19).
What are the key properties of N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide?
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide has a molecular weight of 281.36 g/mol, XLogP of 0.62, 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-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide is sourced from PubChem (CID 115991428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).