2-(N'-hydroxycarbamimidoyl)-N-(1-methylpyrazol-4-yl)butanamide

C9H15N5O2 — CID 76925347

IUPAC2-(N'-hydroxycarbamimidoyl)-N-(1-methylpyrazol-4-yl)butanamide
SMILESCCC(C(=O)Nc1cnn(C)c1)C(N)=NO
InChIInChI=1S/C9H15N5O2/c1-3-7(8(10)13-16)9(15)12-6-4-11-14(2)5-6/h4-5,7,16H,3H2,1-2H3,(H2,10,13)(H,12,15)
InChIKeyXCTQADVGJWCICZ-UHFFFAOYSA-N
MW225.25 g/mol
LogP0.13
Rot. Bonds4

About 2-(N'-hydroxycarbamimidoyl)-N-(1-methylpyrazol-4-yl)butanamide

2-(N'-hydroxycarbamimidoyl)-N-(1-methylpyrazol-4-yl)butanamide (PubChem CID 76925347) has the molecular formula C9H15N5O2 and a molecular weight of 225.25 g/mol. Its IUPAC name is 2-(N'-hydroxycarbamimidoyl)-N-(1-methylpyrazol-4-yl)butanamide.

Molecular Properties

Compound Name2-(N'-hydroxycarbamimidoyl)-N-(1-methylpyrazol-4-yl)butanamide
PubChem CID76925347
Molecular FormulaC9H15N5O2
Molecular Weight225.25 g/mol
Exact Mass225.12
IUPAC Name2-(N'-hydroxycarbamimidoyl)-N-(1-methylpyrazol-4-yl)butanamide
SMILESCCC(C(=O)Nc1cnn(C)c1)C(N)=NO
InChIInChI=1S/C9H15N5O2/c1-3-7(8(10)13-16)9(15)12-6-4-11-14(2)5-6/h4-5,7,16H,3H2,1-2H3,(H2,10,13)(H,12,15)
InChIKeyXCTQADVGJWCICZ-UHFFFAOYSA-N
XLogP0.13
TPSA105.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 50.13
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

3-amino-3-hydroxyimino-2-methyl-N-(1-methylpyrazol-4-yl)propanamide
CID 76925346
N-(1,3-dimethylpyrazol-4-yl)-2-(N'-hydroxycarbamimidoyl)butanamide
CID 102806891
N-(4-fluorophenyl)-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76925907
2-butyl-N-(1-methylpyrazol-4-yl)hexanamide
CID 139359487
ethane;2-methyl-N-(1-methylpyrazol-4-yl)propanamide
CID 178157560
(2R)-2-amino-4-methyl-N-(1-methylpyrazol-4-yl)pentanamide
CID 93104460
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76925440
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-(N'-hydroxycarbamimidoyl)butanamide
CID 103955907
N-(1-ethylpyrazol-3-yl)-2-[(Z)-N'-hydroxycarbamimidoyl]butanamide
CID 114251780
2-(N'-hydroxycarbamimidoyl)-N-[1-(2-methoxyethyl)pyrazol-4-yl]-3-methylbutanamide
CID 76926717
2-(N'-hydroxycarbamimidoyl)-N-[(5-methylpyrazin-2-yl)methyl]butanamide
CID 76950601
(2S)-2-amino-3-(4-hydroxyphenyl)-N-(1-methylpyrazol-4-yl)propanamide
CID 61156101

Frequently Asked Questions

What is the IUPAC name of 2-(N'-hydroxycarbamimidoyl)-N-(1-methylpyrazol-4-yl)butanamide?
The IUPAC name of 2-(N'-hydroxycarbamimidoyl)-N-(1-methylpyrazol-4-yl)butanamide (CID 76925347) is 2-(N'-hydroxycarbamimidoyl)-N-(1-methylpyrazol-4-yl)butanamide.
What is the SMILES notation for 2-(N'-hydroxycarbamimidoyl)-N-(1-methylpyrazol-4-yl)butanamide?
The canonical SMILES for 2-(N'-hydroxycarbamimidoyl)-N-(1-methylpyrazol-4-yl)butanamide is CCC(C(=O)Nc1cnn(C)c1)C(N)=NO.
What is the InChIKey of 2-(N'-hydroxycarbamimidoyl)-N-(1-methylpyrazol-4-yl)butanamide?
The InChIKey is XCTQADVGJWCICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O2/c1-3-7(8(10)13-16)9(15)12-6-4-11-14(2)5-6/h4-5,7,16H,3H2,1-2H3,(H2,10,13)(H,12,15).
What are the key properties of 2-(N'-hydroxycarbamimidoyl)-N-(1-methylpyrazol-4-yl)butanamide?
2-(N'-hydroxycarbamimidoyl)-N-(1-methylpyrazol-4-yl)butanamide has a molecular weight of 225.25 g/mol, XLogP of 0.13, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N'-hydroxycarbamimidoyl)-N-(1-methylpyrazol-4-yl)butanamide is sourced from PubChem (CID 76925347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).