N-(3-amino-3-hydroxyiminopropyl)-3-ethyl-N-(2-methoxyethyl)-1-methylpyrazole-5-carboxamide

C13H23N5O3 — CID 77113122

IUPACN-(3-amino-3-hydroxyiminopropyl)-3-ethyl-N-(2-methoxyethyl)-1-methylpyrazole-5-carboxamide
SMILESCCc1cc(C(=O)N(CCOC)CCC(N)=NO)n(C)n1
InChIInChI=1S/C13H23N5O3/c1-4-10-9-11(17(2)15-10)13(19)18(7-8-21-3)6-5-12(14)16-20/h9,20H,4-8H2,1-3H3,(H2,14,16)
InChIKeyZPMRIYAAJCYBDC-UHFFFAOYSA-N
MW297.36 g/mol
LogP0.21
Rot. Bonds8

About N-(3-amino-3-hydroxyiminopropyl)-3-ethyl-N-(2-methoxyethyl)-1-methylpyrazole-5-carboxamide

N-(3-amino-3-hydroxyiminopropyl)-3-ethyl-N-(2-methoxyethyl)-1-methylpyrazole-5-carboxamide (PubChem CID 77113122) has the molecular formula C13H23N5O3 and a molecular weight of 297.36 g/mol. Its IUPAC name is N-(3-amino-3-hydroxyiminopropyl)-3-ethyl-N-(2-methoxyethyl)-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-amino-3-hydroxyiminopropyl)-3-ethyl-N-(2-methoxyethyl)-1-methylpyrazole-5-carboxamide
PubChem CID77113122
Molecular FormulaC13H23N5O3
Molecular Weight297.36 g/mol
Exact Mass297.18
IUPAC NameN-(3-amino-3-hydroxyiminopropyl)-3-ethyl-N-(2-methoxyethyl)-1-methylpyrazole-5-carboxamide
SMILESCCc1cc(C(=O)N(CCOC)CCC(N)=NO)n(C)n1
InChIInChI=1S/C13H23N5O3/c1-4-10-9-11(17(2)15-10)13(19)18(7-8-21-3)6-5-12(14)16-20/h9,20H,4-8H2,1-3H3,(H2,14,16)
InChIKeyZPMRIYAAJCYBDC-UHFFFAOYSA-N
XLogP0.21
TPSA105.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 50.21
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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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-hydroxyiminopropyl)-3-ethyl-N-(2-methoxyethyl)-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-(3-amino-3-hydroxyiminopropyl)-3-ethyl-N-(2-methoxyethyl)-1-methylpyrazole-5-carboxamide (CID 77113122) is N-(3-amino-3-hydroxyiminopropyl)-3-ethyl-N-(2-methoxyethyl)-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-(3-amino-3-hydroxyiminopropyl)-3-ethyl-N-(2-methoxyethyl)-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-(3-amino-3-hydroxyiminopropyl)-3-ethyl-N-(2-methoxyethyl)-1-methylpyrazole-5-carboxamide is CCc1cc(C(=O)N(CCOC)CCC(N)=NO)n(C)n1.
What is the InChIKey of N-(3-amino-3-hydroxyiminopropyl)-3-ethyl-N-(2-methoxyethyl)-1-methylpyrazole-5-carboxamide?
The InChIKey is ZPMRIYAAJCYBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O3/c1-4-10-9-11(17(2)15-10)13(19)18(7-8-21-3)6-5-12(14)16-20/h9,20H,4-8H2,1-3H3,(H2,14,16).
What are the key properties of N-(3-amino-3-hydroxyiminopropyl)-3-ethyl-N-(2-methoxyethyl)-1-methylpyrazole-5-carboxamide?
N-(3-amino-3-hydroxyiminopropyl)-3-ethyl-N-(2-methoxyethyl)-1-methylpyrazole-5-carboxamide has a molecular weight of 297.36 g/mol, XLogP of 0.21, 8 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)-3-ethyl-N-(2-methoxyethyl)-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 77113122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).