N-(3-amino-3-hydroxyiminopropyl)-1,5-dimethyl-N-(2-methylpropyl)pyrazole-4-carboxamide

C13H23N5O2 — CID 76917312

IUPACN-(3-amino-3-hydroxyiminopropyl)-1,5-dimethyl-N-(2-methylpropyl)pyrazole-4-carboxamide
SMILESCc1c(C(=O)N(CCC(N)=NO)CC(C)C)cnn1C
InChIInChI=1S/C13H23N5O2/c1-9(2)8-18(6-5-12(14)16-20)13(19)11-7-15-17(4)10(11)3/h7,9,20H,5-6,8H2,1-4H3,(H2,14,16)
InChIKeyPOAUJNTWROUWMM-UHFFFAOYSA-N
MW281.36 g/mol
LogP0.96
Rot. Bonds6

About N-(3-amino-3-hydroxyiminopropyl)-1,5-dimethyl-N-(2-methylpropyl)pyrazole-4-carboxamide

N-(3-amino-3-hydroxyiminopropyl)-1,5-dimethyl-N-(2-methylpropyl)pyrazole-4-carboxamide (PubChem CID 76917312) has the molecular formula C13H23N5O2 and a molecular weight of 281.36 g/mol. Its IUPAC name is N-(3-amino-3-hydroxyiminopropyl)-1,5-dimethyl-N-(2-methylpropyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-amino-3-hydroxyiminopropyl)-1,5-dimethyl-N-(2-methylpropyl)pyrazole-4-carboxamide
PubChem CID76917312
Molecular FormulaC13H23N5O2
Molecular Weight281.36 g/mol
Exact Mass281.19
IUPAC NameN-(3-amino-3-hydroxyiminopropyl)-1,5-dimethyl-N-(2-methylpropyl)pyrazole-4-carboxamide
SMILESCc1c(C(=O)N(CCC(N)=NO)CC(C)C)cnn1C
InChIInChI=1S/C13H23N5O2/c1-9(2)8-18(6-5-12(14)16-20)13(19)11-7-15-17(4)10(11)3/h7,9,20H,5-6,8H2,1-4H3,(H2,14,16)
InChIKeyPOAUJNTWROUWMM-UHFFFAOYSA-N
XLogP0.96
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 50.96
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

N-[(3Z)-3-amino-3-hydroxyiminopropyl]-2-chloro-N-(2-methylpropyl)furan-3-carboxamide
CID 106689295
N-(3-amino-3-hydroxyiminopropyl)-2-methyl-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 77059352
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-N-(2-methylpropyl)pyrazine-2-carboxamide
CID 55049875
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-N-(2-methylpropyl)pyridazine-4-carboxamide
CID 104671971
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-5-fluoro-2-hydroxy-N-(2-methylpropyl)benzamide
CID 115299504
N-(3-amino-3-hydroxyiminopropyl)-N-(2-methylpropyl)thiadiazole-4-carboxamide
CID 77060547
3-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]-(2-methylpropyl)amino]propanoic acid
CID 120516454
N-(3-amino-3-hydroxyiminopropyl)-4-fluoro-N-(2-methylpropyl)benzamide
CID 76917276
N-(3-amino-3-hydroxyiminopropyl)-3-methyl-N-(2-methylpropyl)furan-2-carboxamide
CID 76917214
N,N-bis(2-hydroxyethyl)-1,5-dimethylpyrazole-4-carboxamide
CID 61234511
N-(2-hydroxypropyl)-N,1,5-trimethylpyrazole-4-carboxamide
CID 62333069
N-(3-amino-3-hydroxyiminopropyl)-2,3-dimethyl-N-(2-methylpropyl)butanamide
CID 77015683

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-hydroxyiminopropyl)-1,5-dimethyl-N-(2-methylpropyl)pyrazole-4-carboxamide?
The IUPAC name of N-(3-amino-3-hydroxyiminopropyl)-1,5-dimethyl-N-(2-methylpropyl)pyrazole-4-carboxamide (CID 76917312) is N-(3-amino-3-hydroxyiminopropyl)-1,5-dimethyl-N-(2-methylpropyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(3-amino-3-hydroxyiminopropyl)-1,5-dimethyl-N-(2-methylpropyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(3-amino-3-hydroxyiminopropyl)-1,5-dimethyl-N-(2-methylpropyl)pyrazole-4-carboxamide is Cc1c(C(=O)N(CCC(N)=NO)CC(C)C)cnn1C.
What is the InChIKey of N-(3-amino-3-hydroxyiminopropyl)-1,5-dimethyl-N-(2-methylpropyl)pyrazole-4-carboxamide?
The InChIKey is POAUJNTWROUWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O2/c1-9(2)8-18(6-5-12(14)16-20)13(19)11-7-15-17(4)10(11)3/h7,9,20H,5-6,8H2,1-4H3,(H2,14,16).
What are the key properties of N-(3-amino-3-hydroxyiminopropyl)-1,5-dimethyl-N-(2-methylpropyl)pyrazole-4-carboxamide?
N-(3-amino-3-hydroxyiminopropyl)-1,5-dimethyl-N-(2-methylpropyl)pyrazole-4-carboxamide has a molecular weight of 281.36 g/mol, XLogP of 0.96, 6 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)-1,5-dimethyl-N-(2-methylpropyl)pyrazole-4-carboxamide is sourced from PubChem (CID 76917312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).