3-imino-3-(3-methoxypyrrolidin-1-yl)-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide

C12H20N6O — CID 123231124

IUPAC3-imino-3-(3-methoxypyrrolidin-1-yl)-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide
SMILES[H]/N=C(/C/C(N)=N/c1cc(C)[nH]n1)N1CCC(OC)C1
InChIInChI=1S/C12H20N6O/c1-8-5-12(17-16-8)15-10(13)6-11(14)18-4-3-9(7-18)19-2/h5,9,14H,3-4,6-7H2,1-2H3,(H3,13,15,16,17)/b14-11-
InChIKeyHJUIQJCCVUGHEH-KAMYIIQDSA-N
MW264.33 g/mol
LogP0.79
Rot. Bonds4

About 3-imino-3-(3-methoxypyrrolidin-1-yl)-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide

3-imino-3-(3-methoxypyrrolidin-1-yl)-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide (PubChem CID 123231124) has the molecular formula C12H20N6O and a molecular weight of 264.33 g/mol. Its IUPAC name is 3-imino-3-(3-methoxypyrrolidin-1-yl)-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide.

Molecular Properties

Compound Name3-imino-3-(3-methoxypyrrolidin-1-yl)-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide
PubChem CID123231124
Molecular FormulaC12H20N6O
Molecular Weight264.33 g/mol
Exact Mass264.17
IUPAC Name3-imino-3-(3-methoxypyrrolidin-1-yl)-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide
SMILES[H]/N=C(/C/C(N)=N/c1cc(C)[nH]n1)N1CCC(OC)C1
InChIInChI=1S/C12H20N6O/c1-8-5-12(17-16-8)15-10(13)6-11(14)18-4-3-9(7-18)19-2/h5,9,14H,3-4,6-7H2,1-2H3,(H3,13,15,16,17)/b14-11-
InChIKeyHJUIQJCCVUGHEH-KAMYIIQDSA-N
XLogP0.79
TPSA103.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[3-(dimethylamino)pyrrolidin-1-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide
CID 123684295
3-(4-hydroxypiperidin-1-yl)-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide
CID 123836010
N'-(5-cyclopropyl-1H-pyrazol-3-yl)-3-[2-[(dimethylamino)methyl]morpholin-4-yl]-3-iminopropanimidamide
CID 123566647
N'-[5-(ethenoxymethyl)-1H-pyrazol-3-yl]-3-imino-3-(4-methylpiperazin-1-yl)propanimidamide
CID 123559514
3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]propanimidamide
CID 123669641
3-imino-3-(5-methylazonan-1-yl)-N'-(5-thiophen-2-yl-1H-pyrazol-3-yl)propanimidamide
CID 123953720
(4,6-difluoro-2-methyl-1H-indol-5-yl) 3-amino-3-[(5-methyl-1H-pyrazol-3-yl)imino]propanimidate
CID 123634821
(3S)-3-methoxypiperidine-1-carboximidamide
CID 129383624
3-methoxypiperidine-1-carboximidamide
CID 19089238
(3-methoxypyrrolidin-1-yl)-(2H-triazol-4-yl)methanone
CID 103536935
2-(4-chloro-3,5-dimethylphenoxy)-1-(3-methoxypyrrolidin-1-yl)ethanone
CID 108754234
N-(diaminomethylidene)-3-methoxypiperidine-1-carboximidamide
CID 102963277

Frequently Asked Questions

What is the IUPAC name of 3-imino-3-(3-methoxypyrrolidin-1-yl)-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide?
The IUPAC name of 3-imino-3-(3-methoxypyrrolidin-1-yl)-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide (CID 123231124) is 3-imino-3-(3-methoxypyrrolidin-1-yl)-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide.
What is the SMILES notation for 3-imino-3-(3-methoxypyrrolidin-1-yl)-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide?
The canonical SMILES for 3-imino-3-(3-methoxypyrrolidin-1-yl)-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide is [H]/N=C(/C/C(N)=N/c1cc(C)[nH]n1)N1CCC(OC)C1.
What is the InChIKey of 3-imino-3-(3-methoxypyrrolidin-1-yl)-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide?
The InChIKey is HJUIQJCCVUGHEH-KAMYIIQDSA-N. The full InChI is InChI=1S/C12H20N6O/c1-8-5-12(17-16-8)15-10(13)6-11(14)18-4-3-9(7-18)19-2/h5,9,14H,3-4,6-7H2,1-2H3,(H3,13,15,16,17)/b14-11-.
What are the key properties of 3-imino-3-(3-methoxypyrrolidin-1-yl)-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide?
3-imino-3-(3-methoxypyrrolidin-1-yl)-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide has a molecular weight of 264.33 g/mol, XLogP of 0.79, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-3-(3-methoxypyrrolidin-1-yl)-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide is sourced from PubChem (CID 123231124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).