3-[3-(dimethylamino)pyrrolidin-1-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide

C13H23N7 — CID 123684295

IUPAC3-[3-(dimethylamino)pyrrolidin-1-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide
SMILES[H]/N=C(\C/C(N)=N/c1cc(C)[nH]n1)N1CCC(N(C)C)C1
InChIInChI=1S/C13H23N7/c1-9-6-13(18-17-9)16-11(14)7-12(15)20-5-4-10(8-20)19(2)3/h6,10,15H,4-5,7-8H2,1-3H3,(H3,14,16,17,18)/b15-12+
InChIKeyGIIFWXUTPXORHR-NTCAYCPXSA-N
MW277.38 g/mol
LogP0.71
Rot. Bonds4

About 3-[3-(dimethylamino)pyrrolidin-1-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide

3-[3-(dimethylamino)pyrrolidin-1-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide (PubChem CID 123684295) has the molecular formula C13H23N7 and a molecular weight of 277.38 g/mol. Its IUPAC name is 3-[3-(dimethylamino)pyrrolidin-1-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide.

Molecular Properties

Compound Name3-[3-(dimethylamino)pyrrolidin-1-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide
PubChem CID123684295
Molecular FormulaC13H23N7
Molecular Weight277.38 g/mol
Exact Mass277.20
IUPAC Name3-[3-(dimethylamino)pyrrolidin-1-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide
SMILES[H]/N=C(\C/C(N)=N/c1cc(C)[nH]n1)N1CCC(N(C)C)C1
InChIInChI=1S/C13H23N7/c1-9-6-13(18-17-9)16-11(14)7-12(15)20-5-4-10(8-20)19(2)3/h6,10,15H,4-5,7-8H2,1-3H3,(H3,14,16,17,18)/b15-12+
InChIKeyGIIFWXUTPXORHR-NTCAYCPXSA-N
XLogP0.71
TPSA97.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.38
LogP ≤ 50.71
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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Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)pyrrolidin-1-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide?
The IUPAC name of 3-[3-(dimethylamino)pyrrolidin-1-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide (CID 123684295) is 3-[3-(dimethylamino)pyrrolidin-1-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide.
What is the SMILES notation for 3-[3-(dimethylamino)pyrrolidin-1-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide?
The canonical SMILES for 3-[3-(dimethylamino)pyrrolidin-1-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide is [H]/N=C(\C/C(N)=N/c1cc(C)[nH]n1)N1CCC(N(C)C)C1.
What is the InChIKey of 3-[3-(dimethylamino)pyrrolidin-1-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide?
The InChIKey is GIIFWXUTPXORHR-NTCAYCPXSA-N. The full InChI is InChI=1S/C13H23N7/c1-9-6-13(18-17-9)16-11(14)7-12(15)20-5-4-10(8-20)19(2)3/h6,10,15H,4-5,7-8H2,1-3H3,(H3,14,16,17,18)/b15-12+.
What are the key properties of 3-[3-(dimethylamino)pyrrolidin-1-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide?
3-[3-(dimethylamino)pyrrolidin-1-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide has a molecular weight of 277.38 g/mol, XLogP of 0.71, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)pyrrolidin-1-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide is sourced from PubChem (CID 123684295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).