N-(3-amino-3-hydroxyiminopropyl)-N-(2-methoxyethyl)-1,3-dimethylpyrazole-4-carboxamide

C12H21N5O3 — CID 102802159

IUPACN-(3-amino-3-hydroxyiminopropyl)-N-(2-methoxyethyl)-1,3-dimethylpyrazole-4-carboxamide
SMILESCOCCN(CCC(N)=NO)C(=O)c1cn(C)nc1C
InChIInChI=1S/C12H21N5O3/c1-9-10(8-16(2)14-9)12(18)17(6-7-20-3)5-4-11(13)15-19/h8,19H,4-7H2,1-3H3,(H2,13,15)
InChIKeyHWRBEIIYROUEQV-UHFFFAOYSA-N
MW283.33 g/mol
LogP-0.05
Rot. Bonds7

About N-(3-amino-3-hydroxyiminopropyl)-N-(2-methoxyethyl)-1,3-dimethylpyrazole-4-carboxamide

N-(3-amino-3-hydroxyiminopropyl)-N-(2-methoxyethyl)-1,3-dimethylpyrazole-4-carboxamide (PubChem CID 102802159) has the molecular formula C12H21N5O3 and a molecular weight of 283.33 g/mol. Its IUPAC name is N-(3-amino-3-hydroxyiminopropyl)-N-(2-methoxyethyl)-1,3-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-amino-3-hydroxyiminopropyl)-N-(2-methoxyethyl)-1,3-dimethylpyrazole-4-carboxamide
PubChem CID102802159
Molecular FormulaC12H21N5O3
Molecular Weight283.33 g/mol
Exact Mass283.16
IUPAC NameN-(3-amino-3-hydroxyiminopropyl)-N-(2-methoxyethyl)-1,3-dimethylpyrazole-4-carboxamide
SMILESCOCCN(CCC(N)=NO)C(=O)c1cn(C)nc1C
InChIInChI=1S/C12H21N5O3/c1-9-10(8-16(2)14-9)12(18)17(6-7-20-3)5-4-11(13)15-19/h8,19H,4-7H2,1-3H3,(H2,13,15)
InChIKeyHWRBEIIYROUEQV-UHFFFAOYSA-N
XLogP-0.05
TPSA105.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-(3-amino-3-hydroxyiminopropyl)-N-(2-methoxyethyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 76994049
N-(3-amino-3-hydroxyiminopropyl)-N-(2-methoxyethyl)-2,6-dimethylpyridine-3-carboxamide
CID 76993951
N-(3-amino-3-hydroxyiminopropyl)-3-ethyl-N-(2-methoxyethyl)-1-methylpyrazole-5-carboxamide
CID 77113122
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-2-chloro-5-hydroxy-N-(2-methoxyethyl)benzamide
CID 106502796
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-N-(2-methoxyethyl)propanamide
CID 55219793
N-(3-amino-3-hydroxyiminopropyl)-3-bromo-N-(2-methoxyethyl)thiophene-2-carboxamide
CID 77007089
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-chloro-N-(2-methoxyethyl)thiophene-2-carboxamide
CID 80640935
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-bromo-4-chloro-N-(2-methoxyethyl)benzamide
CID 107992488
N-(3-amino-3-hydroxyiminopropyl)-1,5-dimethyl-N-(2-methylpropyl)pyrazole-4-carboxamide
CID 76917312
N-(2-methoxyethyl)-1,3-dimethylpyrazole-4-carboxamide
CID 19474960
N-(2-methoxyethoxy)-1,3-dimethylpyrazole-4-carboxamide
CID 103728119
N-(3-amino-3-hydroxyiminopropyl)-N-(2-methoxyethyl)-3,3-dimethylbutanamide
CID 76994029

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-hydroxyiminopropyl)-N-(2-methoxyethyl)-1,3-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-(3-amino-3-hydroxyiminopropyl)-N-(2-methoxyethyl)-1,3-dimethylpyrazole-4-carboxamide (CID 102802159) is N-(3-amino-3-hydroxyiminopropyl)-N-(2-methoxyethyl)-1,3-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-(3-amino-3-hydroxyiminopropyl)-N-(2-methoxyethyl)-1,3-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-(3-amino-3-hydroxyiminopropyl)-N-(2-methoxyethyl)-1,3-dimethylpyrazole-4-carboxamide is COCCN(CCC(N)=NO)C(=O)c1cn(C)nc1C.
What is the InChIKey of N-(3-amino-3-hydroxyiminopropyl)-N-(2-methoxyethyl)-1,3-dimethylpyrazole-4-carboxamide?
The InChIKey is HWRBEIIYROUEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O3/c1-9-10(8-16(2)14-9)12(18)17(6-7-20-3)5-4-11(13)15-19/h8,19H,4-7H2,1-3H3,(H2,13,15).
What are the key properties of N-(3-amino-3-hydroxyiminopropyl)-N-(2-methoxyethyl)-1,3-dimethylpyrazole-4-carboxamide?
N-(3-amino-3-hydroxyiminopropyl)-N-(2-methoxyethyl)-1,3-dimethylpyrazole-4-carboxamide has a molecular weight of 283.33 g/mol, XLogP of -0.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-hydroxyiminopropyl)-N-(2-methoxyethyl)-1,3-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 102802159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).