5-(3,4-dimethoxypyrrolidin-1-yl)-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide

C12H21N5O3 — CID 103534006

IUPAC5-(3,4-dimethoxypyrrolidin-1-yl)-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide
SMILESCOC1CN(c2c(C(N)=NO)c(C)nn2C)CC1OC
InChIInChI=1S/C12H21N5O3/c1-7-10(11(13)15-18)12(16(2)14-7)17-5-8(19-3)9(6-17)20-4/h8-9,18H,5-6H2,1-4H3,(H2,13,15)
InChIKeyKTPKRYJFDNEGIJ-UHFFFAOYSA-N
MW283.33 g/mol
LogP-0.33
Rot. Bonds4

About 5-(3,4-dimethoxypyrrolidin-1-yl)-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide

5-(3,4-dimethoxypyrrolidin-1-yl)-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide (PubChem CID 103534006) has the molecular formula C12H21N5O3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 5-(3,4-dimethoxypyrrolidin-1-yl)-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide.

Molecular Properties

Compound Name5-(3,4-dimethoxypyrrolidin-1-yl)-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide
PubChem CID103534006
Molecular FormulaC12H21N5O3
Molecular Weight283.33 g/mol
Exact Mass283.16
IUPAC Name5-(3,4-dimethoxypyrrolidin-1-yl)-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide
SMILESCOC1CN(c2c(C(N)=NO)c(C)nn2C)CC1OC
InChIInChI=1S/C12H21N5O3/c1-7-10(11(13)15-18)12(16(2)14-7)17-5-8(19-3)9(6-17)20-4/h8-9,18H,5-6H2,1-4H3,(H2,13,15)
InChIKeyKTPKRYJFDNEGIJ-UHFFFAOYSA-N
XLogP-0.33
TPSA98.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxypyrrolidin-1-yl)-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide?
The IUPAC name of 5-(3,4-dimethoxypyrrolidin-1-yl)-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide (CID 103534006) is 5-(3,4-dimethoxypyrrolidin-1-yl)-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide.
What is the SMILES notation for 5-(3,4-dimethoxypyrrolidin-1-yl)-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide?
The canonical SMILES for 5-(3,4-dimethoxypyrrolidin-1-yl)-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide is COC1CN(c2c(C(N)=NO)c(C)nn2C)CC1OC.
What is the InChIKey of 5-(3,4-dimethoxypyrrolidin-1-yl)-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide?
The InChIKey is KTPKRYJFDNEGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O3/c1-7-10(11(13)15-18)12(16(2)14-7)17-5-8(19-3)9(6-17)20-4/h8-9,18H,5-6H2,1-4H3,(H2,13,15).
What are the key properties of 5-(3,4-dimethoxypyrrolidin-1-yl)-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide?
5-(3,4-dimethoxypyrrolidin-1-yl)-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide has a molecular weight of 283.33 g/mol, XLogP of -0.33, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxypyrrolidin-1-yl)-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide is sourced from PubChem (CID 103534006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).