N-[(3Z)-3-amino-3-hydroxyiminopropyl]-1-methylpyrazole-3-carboxamide

C8H13N5O2 — CID 103121464

IUPACN-[(3Z)-3-amino-3-hydroxyiminopropyl]-1-methylpyrazole-3-carboxamide
SMILESCn1ccc(C(=O)NCC/C(N)=N/O)n1
InChIInChI=1S/C8H13N5O2/c1-13-5-3-6(11-13)8(14)10-4-2-7(9)12-15/h3,5,15H,2,4H2,1H3,(H2,9,12)(H,10,14)
InChIKeyDOVBJPAAIXUQPB-UHFFFAOYSA-N
MW211.22 g/mol
LogP-0.71
Rot. Bonds4

About N-[(3Z)-3-amino-3-hydroxyiminopropyl]-1-methylpyrazole-3-carboxamide

N-[(3Z)-3-amino-3-hydroxyiminopropyl]-1-methylpyrazole-3-carboxamide (PubChem CID 103121464) has the molecular formula C8H13N5O2 and a molecular weight of 211.22 g/mol. Its IUPAC name is N-[(3Z)-3-amino-3-hydroxyiminopropyl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3Z)-3-amino-3-hydroxyiminopropyl]-1-methylpyrazole-3-carboxamide
PubChem CID103121464
Molecular FormulaC8H13N5O2
Molecular Weight211.22 g/mol
Exact Mass211.11
IUPAC NameN-[(3Z)-3-amino-3-hydroxyiminopropyl]-1-methylpyrazole-3-carboxamide
SMILESCn1ccc(C(=O)NCC/C(N)=N/O)n1
InChIInChI=1S/C8H13N5O2/c1-13-5-3-6(11-13)8(14)10-4-2-7(9)12-15/h3,5,15H,2,4H2,1H3,(H2,9,12)(H,10,14)
InChIKeyDOVBJPAAIXUQPB-UHFFFAOYSA-N
XLogP-0.71
TPSA105.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 5-0.71
H-Bond Donors ≤ 53
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]-N,1-dimethylpyrazole-3-carboxamide
CID 103121328
N-[(3Z)-3-amino-3-hydroxyimino-2,2-dimethylpropyl]-1-methylpyrazole-3-carboxamide
CID 103121644
N-(2-amino-2-sulfanylideneethyl)-1-methylpyrazole-3-carboxamide
CID 103117884
N-(2-cyanoethyl)-1-methylpyrazole-3-carboxamide
CID 103117795
N-(3-amino-3-hydroxyiminopropyl)-2,5-dimethylpyrazole-3-carboxamide
CID 77112141
N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]-1-methylpyrazole-3-carboxamide
CID 103121348
N-(3-bromopentyl)-1-methylpyrazole-3-carboxamide
CID 103122894
N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylpyrazole-3-carboxamide
CID 103800655
N-[(2S)-2-hydroxypropyl]-1-methylpyrazole-3-carboxamide
CID 103884663
N-(3-amino-3-hydroxyiminopropyl)-1,3-thiazole-4-carboxamide
CID 76982242
N-(2-chloro-3-methylbutyl)-1-methylpyrazole-3-carboxamide
CID 103122874
1-methyl-N-(2-morpholin-4-ylethyl)pyrazole-3-carboxamide
CID 19262651

Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-3-amino-3-hydroxyiminopropyl]-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(3Z)-3-amino-3-hydroxyiminopropyl]-1-methylpyrazole-3-carboxamide (CID 103121464) is N-[(3Z)-3-amino-3-hydroxyiminopropyl]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(3Z)-3-amino-3-hydroxyiminopropyl]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(3Z)-3-amino-3-hydroxyiminopropyl]-1-methylpyrazole-3-carboxamide is Cn1ccc(C(=O)NCC/C(N)=N/O)n1.
What is the InChIKey of N-[(3Z)-3-amino-3-hydroxyiminopropyl]-1-methylpyrazole-3-carboxamide?
The InChIKey is DOVBJPAAIXUQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5O2/c1-13-5-3-6(11-13)8(14)10-4-2-7(9)12-15/h3,5,15H,2,4H2,1H3,(H2,9,12)(H,10,14).
What are the key properties of N-[(3Z)-3-amino-3-hydroxyiminopropyl]-1-methylpyrazole-3-carboxamide?
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-1-methylpyrazole-3-carboxamide has a molecular weight of 211.22 g/mol, XLogP of -0.71, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-3-amino-3-hydroxyiminopropyl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 103121464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).