N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(N'-hydroxycarbamimidoyl)-2-methylbutanamide

C11H19N5O2 — CID 113270770

IUPACN-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(N'-hydroxycarbamimidoyl)-2-methylbutanamide
SMILESCCC(C)(C(=O)Nc1c(C)n[nH]c1C)C(N)=NO
InChIInChI=1S/C11H19N5O2/c1-5-11(4,9(12)16-18)10(17)13-8-6(2)14-15-7(8)3/h18H,5H2,1-4H3,(H2,12,16)(H,13,17)(H,14,15)
InChIKeyVXXAVMOTMLELDO-UHFFFAOYSA-N
MW253.31 g/mol
LogP1.13
Rot. Bonds4

About N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(N'-hydroxycarbamimidoyl)-2-methylbutanamide

N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(N'-hydroxycarbamimidoyl)-2-methylbutanamide (PubChem CID 113270770) has the molecular formula C11H19N5O2 and a molecular weight of 253.31 g/mol. Its IUPAC name is N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(N'-hydroxycarbamimidoyl)-2-methylbutanamide.

Molecular Properties

Compound NameN-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(N'-hydroxycarbamimidoyl)-2-methylbutanamide
PubChem CID113270770
Molecular FormulaC11H19N5O2
Molecular Weight253.31 g/mol
Exact Mass253.15
IUPAC NameN-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(N'-hydroxycarbamimidoyl)-2-methylbutanamide
SMILESCCC(C)(C(=O)Nc1c(C)n[nH]c1C)C(N)=NO
InChIInChI=1S/C11H19N5O2/c1-5-11(4,9(12)16-18)10(17)13-8-6(2)14-15-7(8)3/h18H,5H2,1-4H3,(H2,12,16)(H,13,17)(H,14,15)
InChIKeyVXXAVMOTMLELDO-UHFFFAOYSA-N
XLogP1.13
TPSA116.39 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

2-(N'-hydroxycarbamimidoyl)-2-methyl-N-(2,4,6-trimethylphenyl)butanamide
CID 114292506
2-amino-N-(3,5-dimethyl-1H-pyrazol-4-yl)-3,3,3-trifluoro-2-methylpropanamide
CID 79797260
2-(N'-hydroxycarbamimidoyl)-2-methyl-N-(2H-tetrazol-5-ylmethyl)butanamide
CID 113270816
N-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]-2,2-dimethylpropanamide
CID 43546603
N-(1,5-dimethylpyrazol-3-yl)-2-[(Z)-N'-hydroxycarbamimidoyl]-2-methylbutanamide
CID 114253835
1-tert-butyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)urea
CID 43547022
N-(3,5-difluorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-2-methylbutanamide
CID 114292587
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methylbutanamide
CID 43546964
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1,1-diethylurea
CID 78951288
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methyl-2-piperazin-1-ylpropanamide
CID 80548312
2-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]amino]-2-ethylbutanoic acid
CID 79810358
2-[[(3,5-dimethyl-1H-pyrazol-4-yl)amino]methyl]-2-methylbutan-1-ol
CID 81412490

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(N'-hydroxycarbamimidoyl)-2-methylbutanamide?
The IUPAC name of N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(N'-hydroxycarbamimidoyl)-2-methylbutanamide (CID 113270770) is N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(N'-hydroxycarbamimidoyl)-2-methylbutanamide.
What is the SMILES notation for N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(N'-hydroxycarbamimidoyl)-2-methylbutanamide?
The canonical SMILES for N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(N'-hydroxycarbamimidoyl)-2-methylbutanamide is CCC(C)(C(=O)Nc1c(C)n[nH]c1C)C(N)=NO.
What is the InChIKey of N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(N'-hydroxycarbamimidoyl)-2-methylbutanamide?
The InChIKey is VXXAVMOTMLELDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O2/c1-5-11(4,9(12)16-18)10(17)13-8-6(2)14-15-7(8)3/h18H,5H2,1-4H3,(H2,12,16)(H,13,17)(H,14,15).
What are the key properties of N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(N'-hydroxycarbamimidoyl)-2-methylbutanamide?
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(N'-hydroxycarbamimidoyl)-2-methylbutanamide has a molecular weight of 253.31 g/mol, XLogP of 1.13, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(N'-hydroxycarbamimidoyl)-2-methylbutanamide is sourced from PubChem (CID 113270770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).