3-[4-(hydroxymethyl)piperidin-1-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide

C13H22N6O — CID 123287687

IUPAC3-[4-(hydroxymethyl)piperidin-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(CO)CC1
InChIInChI=1S/C13H22N6O/c1-9-6-13(18-17-9)16-11(14)7-12(15)19-4-2-10(8-20)3-5-19/h6,10,15,20H,2-5,7-8H2,1H3,(H3,14,16,17,18)/b15-12+
InChIKeyNLEOYXPXFURMKC-NTCAYCPXSA-N
MW278.36 g/mol
LogP0.78
Rot. Bonds4

About 3-[4-(hydroxymethyl)piperidin-1-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide

3-[4-(hydroxymethyl)piperidin-1-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide (PubChem CID 123287687) has the molecular formula C13H22N6O and a molecular weight of 278.36 g/mol. Its IUPAC name is 3-[4-(hydroxymethyl)piperidin-1-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide.

Molecular Properties

Compound Name3-[4-(hydroxymethyl)piperidin-1-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide
PubChem CID123287687
Molecular FormulaC13H22N6O
Molecular Weight278.36 g/mol
Exact Mass278.19
IUPAC Name3-[4-(hydroxymethyl)piperidin-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(CO)CC1
InChIInChI=1S/C13H22N6O/c1-9-6-13(18-17-9)16-11(14)7-12(15)19-4-2-10(8-20)3-5-19/h6,10,15,20H,2-5,7-8H2,1H3,(H3,14,16,17,18)/b15-12+
InChIKeyNLEOYXPXFURMKC-NTCAYCPXSA-N
XLogP0.78
TPSA114.38 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 50.78
H-Bond Donors ≤ 54
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-[4-(hydroxymethyl)piperidin-1-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide?
The IUPAC name of 3-[4-(hydroxymethyl)piperidin-1-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide (CID 123287687) is 3-[4-(hydroxymethyl)piperidin-1-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide.
What is the SMILES notation for 3-[4-(hydroxymethyl)piperidin-1-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide?
The canonical SMILES for 3-[4-(hydroxymethyl)piperidin-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(CO)CC1.
What is the InChIKey of 3-[4-(hydroxymethyl)piperidin-1-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide?
The InChIKey is NLEOYXPXFURMKC-NTCAYCPXSA-N. The full InChI is InChI=1S/C13H22N6O/c1-9-6-13(18-17-9)16-11(14)7-12(15)19-4-2-10(8-20)3-5-19/h6,10,15,20H,2-5,7-8H2,1H3,(H3,14,16,17,18)/b15-12+.
What are the key properties of 3-[4-(hydroxymethyl)piperidin-1-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide?
3-[4-(hydroxymethyl)piperidin-1-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide has a molecular weight of 278.36 g/mol, XLogP of 0.78, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(hydroxymethyl)piperidin-1-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide is sourced from PubChem (CID 123287687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).