3-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-hydroxyiminopropanamide

C9H15N5O2 — CID 106041077

IUPAC3-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-hydroxyiminopropanamide
SMILESCc1c(CNC(=O)CC(N)=NO)cnn1C
InChIInChI=1S/C9H15N5O2/c1-6-7(5-12-14(6)2)4-11-9(15)3-8(10)13-16/h5,16H,3-4H2,1-2H3,(H2,10,13)(H,11,15)
InChIKeyZUKRLAWVOLWXBS-UHFFFAOYSA-N
MW225.25 g/mol
LogP-0.52
Rot. Bonds4

About 3-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-hydroxyiminopropanamide

3-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-hydroxyiminopropanamide (PubChem CID 106041077) has the molecular formula C9H15N5O2 and a molecular weight of 225.25 g/mol. Its IUPAC name is 3-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-hydroxyiminopropanamide.

Molecular Properties

Compound Name3-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-hydroxyiminopropanamide
PubChem CID106041077
Molecular FormulaC9H15N5O2
Molecular Weight225.25 g/mol
Exact Mass225.12
IUPAC Name3-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-hydroxyiminopropanamide
SMILESCc1c(CNC(=O)CC(N)=NO)cnn1C
InChIInChI=1S/C9H15N5O2/c1-6-7(5-12-14(6)2)4-11-9(15)3-8(10)13-16/h5,16H,3-4H2,1-2H3,(H2,10,13)(H,11,15)
InChIKeyZUKRLAWVOLWXBS-UHFFFAOYSA-N
XLogP-0.52
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 ≤ 5-0.52
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

4-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]butanamide
CID 106047441
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[(Z)-N'-hydroxycarbamimidoyl]benzamide
CID 106041082
(1,5-dimethylpyrazol-4-yl)methylthiourea
CID 106032933
2-[(1,5-dimethylpyrazol-4-yl)methylamino]ethylurea
CID 83110053
5-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]pentanamide
CID 106033595
N-(2-aminoethyl)-N'-[(1,5-dimethylpyrazol-4-yl)methyl]oxamide
CID 106033656
3-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide
CID 106035269
1-[2-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl]cyclobutane-1-carboxylic acid
CID 120550042
N-[(1,5-dimethylpyrazol-4-yl)methyl]prop-2-enamide
CID 106033545
3-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methylbutanamide
CID 106047225
1-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]cyclopentane-1-carboxamide
CID 114140497
6-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-ethylhexanamide
CID 106047363

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-hydroxyiminopropanamide?
The IUPAC name of 3-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-hydroxyiminopropanamide (CID 106041077) is 3-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-hydroxyiminopropanamide.
What is the SMILES notation for 3-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-hydroxyiminopropanamide?
The canonical SMILES for 3-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-hydroxyiminopropanamide is Cc1c(CNC(=O)CC(N)=NO)cnn1C.
What is the InChIKey of 3-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-hydroxyiminopropanamide?
The InChIKey is ZUKRLAWVOLWXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O2/c1-6-7(5-12-14(6)2)4-11-9(15)3-8(10)13-16/h5,16H,3-4H2,1-2H3,(H2,10,13)(H,11,15).
What are the key properties of 3-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-hydroxyiminopropanamide?
3-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-hydroxyiminopropanamide has a molecular weight of 225.25 g/mol, XLogP of -0.52, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-hydroxyiminopropanamide is sourced from PubChem (CID 106041077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).