3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide

C12H22ClN5O — CID 104862069

IUPAC3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide
SMILESCc1nn(C)c(Cl)c1CN(CCC(N)=NO)C(C)C
InChIInChI=1S/C12H22ClN5O/c1-8(2)18(6-5-11(14)16-19)7-10-9(3)15-17(4)12(10)13/h8,19H,5-7H2,1-4H3,(H2,14,16)
InChIKeyGQCYGMILUFTURK-UHFFFAOYSA-N
MW287.80 g/mol
LogP1.73
Rot. Bonds6

About 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide

3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide (PubChem CID 104862069) has the molecular formula C12H22ClN5O and a molecular weight of 287.80 g/mol. Its IUPAC name is 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide
PubChem CID104862069
Molecular FormulaC12H22ClN5O
Molecular Weight287.80 g/mol
Exact Mass287.15
IUPAC Name3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide
SMILESCc1nn(C)c(Cl)c1CN(CCC(N)=NO)C(C)C
InChIInChI=1S/C12H22ClN5O/c1-8(2)18(6-5-11(14)16-19)7-10-9(3)15-17(4)12(10)13/h8,19H,5-7H2,1-4H3,(H2,14,16)
InChIKeyGQCYGMILUFTURK-UHFFFAOYSA-N
XLogP1.73
TPSA79.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.80
LogP ≤ 51.73
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

2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N'-hydroxyethanimidamide
CID 104862063
3-[(3-ethyl-1-methylpyrazol-5-yl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide
CID 77125248
N-(3-amino-3-hydroxyiminopropyl)-1,3,5-trimethyl-N-propan-2-ylpyrazole-4-carboxamide
CID 76911540
N-butan-2-yl-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]butan-1-amine
CID 55005167
N'-hydroxy-3-[(1-methylpyrazol-4-yl)methyl-propan-2-ylamino]propanimidamide
CID 62126180
1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-methylamino]propan-2-ol
CID 62334987
3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-ethylamino]propanethioamide
CID 113469983
3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-methylamino]butanethioamide
CID 113469985
3-[(4-ethylphenyl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide
CID 76929898
3-[(2,3-dichlorophenyl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide
CID 107306583
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]propan-2-amine
CID 50960275
3-[(3,5-difluorophenyl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide
CID 105403745

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide?
The IUPAC name of 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide (CID 104862069) is 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide.
What is the SMILES notation for 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide?
The canonical SMILES for 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide is Cc1nn(C)c(Cl)c1CN(CCC(N)=NO)C(C)C.
What is the InChIKey of 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide?
The InChIKey is GQCYGMILUFTURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClN5O/c1-8(2)18(6-5-11(14)16-19)7-10-9(3)15-17(4)12(10)13/h8,19H,5-7H2,1-4H3,(H2,14,16).
What are the key properties of 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide?
3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide has a molecular weight of 287.80 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide is sourced from PubChem (CID 104862069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).