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

C12H21N7O — CID 123935847

IUPACN'-[5-(hydroxymethyl)-1H-pyrazol-3-yl]-3-imino-3-(4-methylpiperazin-1-yl)propanimidamide
SMILES[H]/N=C(\C/C(N)=N/c1cc(CO)[nH]n1)N1CCN(C)CC1
InChIInChI=1S/C12H21N7O/c1-18-2-4-19(5-3-18)11(14)7-10(13)15-12-6-9(8-20)16-17-12/h6,14,20H,2-5,7-8H2,1H3,(H3,13,15,16,17)/b14-11+
InChIKeyLEJHOUJLDSNDRZ-SDNWHVSQSA-N
MW279.35 g/mol
LogP-0.49
Rot. Bonds4

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

N'-[5-(hydroxymethyl)-1H-pyrazol-3-yl]-3-imino-3-(4-methylpiperazin-1-yl)propanimidamide (PubChem CID 123935847) has the molecular formula C12H21N7O and a molecular weight of 279.35 g/mol. Its IUPAC name is N'-[5-(hydroxymethyl)-1H-pyrazol-3-yl]-3-imino-3-(4-methylpiperazin-1-yl)propanimidamide.

Molecular Properties

Compound NameN'-[5-(hydroxymethyl)-1H-pyrazol-3-yl]-3-imino-3-(4-methylpiperazin-1-yl)propanimidamide
PubChem CID123935847
Molecular FormulaC12H21N7O
Molecular Weight279.35 g/mol
Exact Mass279.18
IUPAC NameN'-[5-(hydroxymethyl)-1H-pyrazol-3-yl]-3-imino-3-(4-methylpiperazin-1-yl)propanimidamide
SMILES[H]/N=C(\C/C(N)=N/c1cc(CO)[nH]n1)N1CCN(C)CC1
InChIInChI=1S/C12H21N7O/c1-18-2-4-19(5-3-18)11(14)7-10(13)15-12-6-9(8-20)16-17-12/h6,14,20H,2-5,7-8H2,1H3,(H3,13,15,16,17)/b14-11+
InChIKeyLEJHOUJLDSNDRZ-SDNWHVSQSA-N
XLogP-0.49
TPSA117.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 5-0.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 N'-[5-(hydroxymethyl)-1H-pyrazol-3-yl]-3-imino-3-(4-methylpiperazin-1-yl)propanimidamide?
The IUPAC name of N'-[5-(hydroxymethyl)-1H-pyrazol-3-yl]-3-imino-3-(4-methylpiperazin-1-yl)propanimidamide (CID 123935847) is N'-[5-(hydroxymethyl)-1H-pyrazol-3-yl]-3-imino-3-(4-methylpiperazin-1-yl)propanimidamide.
What is the SMILES notation for N'-[5-(hydroxymethyl)-1H-pyrazol-3-yl]-3-imino-3-(4-methylpiperazin-1-yl)propanimidamide?
The canonical SMILES for N'-[5-(hydroxymethyl)-1H-pyrazol-3-yl]-3-imino-3-(4-methylpiperazin-1-yl)propanimidamide is [H]/N=C(\C/C(N)=N/c1cc(CO)[nH]n1)N1CCN(C)CC1.
What is the InChIKey of N'-[5-(hydroxymethyl)-1H-pyrazol-3-yl]-3-imino-3-(4-methylpiperazin-1-yl)propanimidamide?
The InChIKey is LEJHOUJLDSNDRZ-SDNWHVSQSA-N. The full InChI is InChI=1S/C12H21N7O/c1-18-2-4-19(5-3-18)11(14)7-10(13)15-12-6-9(8-20)16-17-12/h6,14,20H,2-5,7-8H2,1H3,(H3,13,15,16,17)/b14-11+.
What are the key properties of N'-[5-(hydroxymethyl)-1H-pyrazol-3-yl]-3-imino-3-(4-methylpiperazin-1-yl)propanimidamide?
N'-[5-(hydroxymethyl)-1H-pyrazol-3-yl]-3-imino-3-(4-methylpiperazin-1-yl)propanimidamide has a molecular weight of 279.35 g/mol, XLogP of -0.49, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-(hydroxymethyl)-1H-pyrazol-3-yl]-3-imino-3-(4-methylpiperazin-1-yl)propanimidamide is sourced from PubChem (CID 123935847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).