1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide

C11H18ClN5O — CID 104862078

IUPAC1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide
SMILESCc1nn(C)c(Cl)c1CN1CCCC1C(N)=NO
InChIInChI=1S/C11H18ClN5O/c1-7-8(10(12)16(2)14-7)6-17-5-3-4-9(17)11(13)15-18/h9,18H,3-6H2,1-2H3,(H2,13,15)
InChIKeyGWKRLYDOIOTTJH-UHFFFAOYSA-N
MW271.75 g/mol
LogP1.09
Rot. Bonds3

About 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide

1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide (PubChem CID 104862078) has the molecular formula C11H18ClN5O and a molecular weight of 271.75 g/mol. Its IUPAC name is 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide.

Molecular Properties

Compound Name1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide
PubChem CID104862078
Molecular FormulaC11H18ClN5O
Molecular Weight271.75 g/mol
Exact Mass271.12
IUPAC Name1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide
SMILESCc1nn(C)c(Cl)c1CN1CCCC1C(N)=NO
InChIInChI=1S/C11H18ClN5O/c1-7-8(10(12)16(2)14-7)6-17-5-3-4-9(17)11(13)15-18/h9,18H,3-6H2,1-2H3,(H2,13,15)
InChIKeyGWKRLYDOIOTTJH-UHFFFAOYSA-N
XLogP1.09
TPSA79.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 51.09
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

1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-methylpiperidine
CID 60795954
1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-N'-hydroxypiperidine-2-carboximidamide
CID 77103824
1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidine-3-carboxamide
CID 54920320
(2S)-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-2-carboxylic acid
CID 28844021
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N'-hydroxyethanimidamide
CID 104862063
1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106744710
1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,3,5-trimethylpiperidine
CID 114592925
(2S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine
CID 95336540
5-chloro-1,3-dimethyl-4-[(3-methylpyrrolidin-1-yl)methyl]pyrazole
CID 61224422
1-[(2-chlorophenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide
CID 77036297
4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-methylmorpholine
CID 60796849
[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-methylpiperidin-3-yl]methanamine
CID 114961330

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide?
The IUPAC name of 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide (CID 104862078) is 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide.
What is the SMILES notation for 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide?
The canonical SMILES for 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide is Cc1nn(C)c(Cl)c1CN1CCCC1C(N)=NO.
What is the InChIKey of 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide?
The InChIKey is GWKRLYDOIOTTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN5O/c1-7-8(10(12)16(2)14-7)6-17-5-3-4-9(17)11(13)15-18/h9,18H,3-6H2,1-2H3,(H2,13,15).
What are the key properties of 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide?
1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide has a molecular weight of 271.75 g/mol, XLogP of 1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide is sourced from PubChem (CID 104862078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).