N-(1,3-dimethylpyrazol-4-yl)-2-(N'-hydroxycarbamimidoyl)butanamide

C10H17N5O2 — CID 102806891

IUPACN-(1,3-dimethylpyrazol-4-yl)-2-(N'-hydroxycarbamimidoyl)butanamide
SMILESCCC(C(=O)Nc1cn(C)nc1C)C(N)=NO
InChIInChI=1S/C10H17N5O2/c1-4-7(9(11)14-17)10(16)12-8-5-15(3)13-6(8)2/h5,7,17H,4H2,1-3H3,(H2,11,14)(H,12,16)
InChIKeyGCWXMQLANJGCPM-UHFFFAOYSA-N
MW239.28 g/mol
LogP0.44
Rot. Bonds4

About N-(1,3-dimethylpyrazol-4-yl)-2-(N'-hydroxycarbamimidoyl)butanamide

N-(1,3-dimethylpyrazol-4-yl)-2-(N'-hydroxycarbamimidoyl)butanamide (PubChem CID 102806891) has the molecular formula C10H17N5O2 and a molecular weight of 239.28 g/mol. Its IUPAC name is N-(1,3-dimethylpyrazol-4-yl)-2-(N'-hydroxycarbamimidoyl)butanamide.

Molecular Properties

Compound NameN-(1,3-dimethylpyrazol-4-yl)-2-(N'-hydroxycarbamimidoyl)butanamide
PubChem CID102806891
Molecular FormulaC10H17N5O2
Molecular Weight239.28 g/mol
Exact Mass239.14
IUPAC NameN-(1,3-dimethylpyrazol-4-yl)-2-(N'-hydroxycarbamimidoyl)butanamide
SMILESCCC(C(=O)Nc1cn(C)nc1C)C(N)=NO
InChIInChI=1S/C10H17N5O2/c1-4-7(9(11)14-17)10(16)12-8-5-15(3)13-6(8)2/h5,7,17H,4H2,1-3H3,(H2,11,14)(H,12,16)
InChIKeyGCWXMQLANJGCPM-UHFFFAOYSA-N
XLogP0.44
TPSA105.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 50.44
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

2-[4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]-N-(1,3-dimethyl-1H-pyrazol-4-yl)acetamide
CID 56868941
N-(1,3-dimethylpyrazol-4-yl)acetamide
CID 19346285
(3S)-N-[3-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 97083193
(3S)-1-acetyl-N-(1,3-dimethylpyrazol-4-yl)-3-methylpyrrolidine-3-carboxamide
CID 164635047
N-(1,3-dimethylpyrazol-4-yl)-2,2,3,3,4,4,4-heptafluorobutanamide
CID 19346140
N-[3-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 71906686
2-methyl-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]butanamide
CID 86780896
(3R)-N-[3-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 97083192
(2R)-2-methyl-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]butanamide
CID 99776421
(2S)-2-methyl-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]butanamide
CID 99776422
2-amino-N-(1,3-dimethylpyrazol-4-yl)-3,3,3-trifluoro-2-methylpropanamide
CID 102805634
2-[[(1,3-dimethylpyrazol-4-yl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 113808086

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dimethylpyrazol-4-yl)-2-(N'-hydroxycarbamimidoyl)butanamide?
The IUPAC name of N-(1,3-dimethylpyrazol-4-yl)-2-(N'-hydroxycarbamimidoyl)butanamide (CID 102806891) is N-(1,3-dimethylpyrazol-4-yl)-2-(N'-hydroxycarbamimidoyl)butanamide.
What is the SMILES notation for N-(1,3-dimethylpyrazol-4-yl)-2-(N'-hydroxycarbamimidoyl)butanamide?
The canonical SMILES for N-(1,3-dimethylpyrazol-4-yl)-2-(N'-hydroxycarbamimidoyl)butanamide is CCC(C(=O)Nc1cn(C)nc1C)C(N)=NO.
What is the InChIKey of N-(1,3-dimethylpyrazol-4-yl)-2-(N'-hydroxycarbamimidoyl)butanamide?
The InChIKey is GCWXMQLANJGCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O2/c1-4-7(9(11)14-17)10(16)12-8-5-15(3)13-6(8)2/h5,7,17H,4H2,1-3H3,(H2,11,14)(H,12,16).
What are the key properties of N-(1,3-dimethylpyrazol-4-yl)-2-(N'-hydroxycarbamimidoyl)butanamide?
N-(1,3-dimethylpyrazol-4-yl)-2-(N'-hydroxycarbamimidoyl)butanamide has a molecular weight of 239.28 g/mol, XLogP of 0.44, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dimethylpyrazol-4-yl)-2-(N'-hydroxycarbamimidoyl)butanamide is sourced from PubChem (CID 102806891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).