N-(3-amino-3-hydroxyiminopropyl)-N-(2-methoxyethyl)-1,3,5-trimethylpyrazole-4-carboxamide

C13H23N5O3 — CID 76994049

IUPACN-(3-amino-3-hydroxyiminopropyl)-N-(2-methoxyethyl)-1,3,5-trimethylpyrazole-4-carboxamide
SMILESCOCCN(CCC(N)=NO)C(=O)c1c(C)nn(C)c1C
InChIInChI=1S/C13H23N5O3/c1-9-12(10(2)17(3)15-9)13(19)18(7-8-21-4)6-5-11(14)16-20/h20H,5-8H2,1-4H3,(H2,14,16)
InChIKeyLBIQOOUPUYGJDY-UHFFFAOYSA-N
MW297.36 g/mol
LogP0.26
Rot. Bonds7

About N-(3-amino-3-hydroxyiminopropyl)-N-(2-methoxyethyl)-1,3,5-trimethylpyrazole-4-carboxamide

N-(3-amino-3-hydroxyiminopropyl)-N-(2-methoxyethyl)-1,3,5-trimethylpyrazole-4-carboxamide (PubChem CID 76994049) has the molecular formula C13H23N5O3 and a molecular weight of 297.36 g/mol. Its IUPAC name is N-(3-amino-3-hydroxyiminopropyl)-N-(2-methoxyethyl)-1,3,5-trimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-amino-3-hydroxyiminopropyl)-N-(2-methoxyethyl)-1,3,5-trimethylpyrazole-4-carboxamide
PubChem CID76994049
Molecular FormulaC13H23N5O3
Molecular Weight297.36 g/mol
Exact Mass297.18
IUPAC NameN-(3-amino-3-hydroxyiminopropyl)-N-(2-methoxyethyl)-1,3,5-trimethylpyrazole-4-carboxamide
SMILESCOCCN(CCC(N)=NO)C(=O)c1c(C)nn(C)c1C
InChIInChI=1S/C13H23N5O3/c1-9-12(10(2)17(3)15-9)13(19)18(7-8-21-4)6-5-11(14)16-20/h20H,5-8H2,1-4H3,(H2,14,16)
InChIKeyLBIQOOUPUYGJDY-UHFFFAOYSA-N
XLogP0.26
TPSA105.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 50.26
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-dimethylpyrazole-4-carboxamide
CID 102802159
N-(3-amino-3-hydroxyiminopropyl)-1,3,5-trimethyl-N-propan-2-ylpyrazole-4-carboxamide
CID 76911540
N-(3-amino-3-hydroxyiminopropyl)-3-ethyl-N-(2-methoxyethyl)-1-methylpyrazole-5-carboxamide
CID 77113122
N-(4-amino-4-hydroxyiminobutyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 76952772
N-(3-amino-3-hydroxyiminopropyl)-N-(2-methoxyethyl)-2,6-dimethylpyridine-3-carboxamide
CID 76993951
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-N-(2-methoxyethyl)propanamide
CID 55219793
N-(3-amino-3-hydroxyiminopropyl)-N-(2-methoxyethyl)-3,3-dimethylbutanamide
CID 76994029
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-(2-chloroethyl)-N-ethyl-1,3,5-trimethylpyrazole-4-carboxamide
CID 63395629
N-(3-amino-3-hydroxyiminopropyl)-N-(2-methoxyethyl)-2-methyl-2-methylsulfonylpropanamide
CID 77015080
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-2-chloro-5-hydroxy-N-(2-methoxyethyl)benzamide
CID 106502796

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-hydroxyiminopropyl)-N-(2-methoxyethyl)-1,3,5-trimethylpyrazole-4-carboxamide?
The IUPAC name of N-(3-amino-3-hydroxyiminopropyl)-N-(2-methoxyethyl)-1,3,5-trimethylpyrazole-4-carboxamide (CID 76994049) is N-(3-amino-3-hydroxyiminopropyl)-N-(2-methoxyethyl)-1,3,5-trimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-(3-amino-3-hydroxyiminopropyl)-N-(2-methoxyethyl)-1,3,5-trimethylpyrazole-4-carboxamide?
The canonical SMILES for N-(3-amino-3-hydroxyiminopropyl)-N-(2-methoxyethyl)-1,3,5-trimethylpyrazole-4-carboxamide is COCCN(CCC(N)=NO)C(=O)c1c(C)nn(C)c1C.
What is the InChIKey of N-(3-amino-3-hydroxyiminopropyl)-N-(2-methoxyethyl)-1,3,5-trimethylpyrazole-4-carboxamide?
The InChIKey is LBIQOOUPUYGJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O3/c1-9-12(10(2)17(3)15-9)13(19)18(7-8-21-4)6-5-11(14)16-20/h20H,5-8H2,1-4H3,(H2,14,16).
What are the key properties of N-(3-amino-3-hydroxyiminopropyl)-N-(2-methoxyethyl)-1,3,5-trimethylpyrazole-4-carboxamide?
N-(3-amino-3-hydroxyiminopropyl)-N-(2-methoxyethyl)-1,3,5-trimethylpyrazole-4-carboxamide has a molecular weight of 297.36 g/mol, XLogP of 0.26, 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)-1,3,5-trimethylpyrazole-4-carboxamide is sourced from PubChem (CID 76994049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).