N-(3-amino-3-hydroxyiminopropyl)-1,3,5-trimethyl-N-propan-2-ylpyrazole-4-carboxamide

C13H23N5O2 — CID 76911540

IUPACN-(3-amino-3-hydroxyiminopropyl)-1,3,5-trimethyl-N-propan-2-ylpyrazole-4-carboxamide
SMILESCc1nn(C)c(C)c1C(=O)N(CCC(N)=NO)C(C)C
InChIInChI=1S/C13H23N5O2/c1-8(2)18(7-6-11(14)16-20)13(19)12-9(3)15-17(5)10(12)4/h8,20H,6-7H2,1-5H3,(H2,14,16)
InChIKeyBWYURNYQTRAHGY-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.02
Rot. Bonds5

About N-(3-amino-3-hydroxyiminopropyl)-1,3,5-trimethyl-N-propan-2-ylpyrazole-4-carboxamide

N-(3-amino-3-hydroxyiminopropyl)-1,3,5-trimethyl-N-propan-2-ylpyrazole-4-carboxamide (PubChem CID 76911540) has the molecular formula C13H23N5O2 and a molecular weight of 281.36 g/mol. Its IUPAC name is N-(3-amino-3-hydroxyiminopropyl)-1,3,5-trimethyl-N-propan-2-ylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-amino-3-hydroxyiminopropyl)-1,3,5-trimethyl-N-propan-2-ylpyrazole-4-carboxamide
PubChem CID76911540
Molecular FormulaC13H23N5O2
Molecular Weight281.36 g/mol
Exact Mass281.19
IUPAC NameN-(3-amino-3-hydroxyiminopropyl)-1,3,5-trimethyl-N-propan-2-ylpyrazole-4-carboxamide
SMILESCc1nn(C)c(C)c1C(=O)N(CCC(N)=NO)C(C)C
InChIInChI=1S/C13H23N5O2/c1-8(2)18(7-6-11(14)16-20)13(19)12-9(3)15-17(5)10(12)4/h8,20H,6-7H2,1-5H3,(H2,14,16)
InChIKeyBWYURNYQTRAHGY-UHFFFAOYSA-N
XLogP1.02
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.02
H-Bond Donors ≤ 52
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-[propan-2-yl-(1,3,5-trimethylpyrazole-4-carbonyl)amino]propanoic acid
CID 54926881
N-(3-amino-3-hydroxyiminopropyl)-N-(2-methoxyethyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 76994049
N-(2-cyanoethyl)-1,3,5-trimethyl-N-propan-2-ylpyrazole-4-carboxamide
CID 54996295
ethyl 2-[propan-2-yl-(1,3,5-trimethylpyrazole-4-carbonyl)amino]acetate
CID 61021700
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-2,6-dihydroxy-N-propan-2-ylbenzamide
CID 107690844
N-(4-amino-4-hydroxyiminobutyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 76952772
N-(1-amino-1-hydroxyiminopropan-2-yl)-N,1,3,5-tetramethylpyrazole-4-carboxamide
CID 76928402
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-ethyl-1-methyl-N-propan-2-ylpyrazole-4-carboxamide
CID 102811123
3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide
CID 104862069
1,3,5-trimethyl-N-(piperidin-4-ylmethyl)-N-propan-2-ylpyrazole-4-carboxamide
CID 79701973
N-(3-amino-3-hydroxyiminopropyl)-N-propan-2-ylpyrazine-2-carboxamide
CID 76937040
N-(3-amino-3-hydroxyiminopropyl)-N-propan-2-yl-1H-pyrazole-4-carboxamide
CID 76983737

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-hydroxyiminopropyl)-1,3,5-trimethyl-N-propan-2-ylpyrazole-4-carboxamide?
The IUPAC name of N-(3-amino-3-hydroxyiminopropyl)-1,3,5-trimethyl-N-propan-2-ylpyrazole-4-carboxamide (CID 76911540) is N-(3-amino-3-hydroxyiminopropyl)-1,3,5-trimethyl-N-propan-2-ylpyrazole-4-carboxamide.
What is the SMILES notation for N-(3-amino-3-hydroxyiminopropyl)-1,3,5-trimethyl-N-propan-2-ylpyrazole-4-carboxamide?
The canonical SMILES for N-(3-amino-3-hydroxyiminopropyl)-1,3,5-trimethyl-N-propan-2-ylpyrazole-4-carboxamide is Cc1nn(C)c(C)c1C(=O)N(CCC(N)=NO)C(C)C.
What is the InChIKey of N-(3-amino-3-hydroxyiminopropyl)-1,3,5-trimethyl-N-propan-2-ylpyrazole-4-carboxamide?
The InChIKey is BWYURNYQTRAHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O2/c1-8(2)18(7-6-11(14)16-20)13(19)12-9(3)15-17(5)10(12)4/h8,20H,6-7H2,1-5H3,(H2,14,16).
What are the key properties of N-(3-amino-3-hydroxyiminopropyl)-1,3,5-trimethyl-N-propan-2-ylpyrazole-4-carboxamide?
N-(3-amino-3-hydroxyiminopropyl)-1,3,5-trimethyl-N-propan-2-ylpyrazole-4-carboxamide has a molecular weight of 281.36 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-hydroxyiminopropyl)-1,3,5-trimethyl-N-propan-2-ylpyrazole-4-carboxamide is sourced from PubChem (CID 76911540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).