N'-[5-(3,4-dihydropyridin-6-yl)-1H-pyrazol-3-yl]-3-imino-3-(4-methylpiperazin-1-yl)propanimidamide

C16H24N8 — CID 123381443

IUPACN'-[5-(3,4-dihydropyridin-6-yl)-1H-pyrazol-3-yl]-3-imino-3-(4-methylpiperazin-1-yl)propanimidamide
SMILES[H]/N=C(\C/C(N)=N/c1cc(C2=CCCC=N2)[nH]n1)N1CCN(C)CC1
InChIInChI=1S/C16H24N8/c1-23-6-8-24(9-7-23)15(18)11-14(17)20-16-10-13(21-22-16)12-4-2-3-5-19-12/h4-5,10,18H,2-3,6-9,11H2,1H3,(H3,17,20,21,22)/b18-15+
InChIKeyOLFLTCMPTGOSCJ-OBGWFSINSA-N
MW328.42 g/mol
LogP1.22
Rot. Bonds4

About N'-[5-(3,4-dihydropyridin-6-yl)-1H-pyrazol-3-yl]-3-imino-3-(4-methylpiperazin-1-yl)propanimidamide

N'-[5-(3,4-dihydropyridin-6-yl)-1H-pyrazol-3-yl]-3-imino-3-(4-methylpiperazin-1-yl)propanimidamide (PubChem CID 123381443) has the molecular formula C16H24N8 and a molecular weight of 328.42 g/mol. Its IUPAC name is N'-[5-(3,4-dihydropyridin-6-yl)-1H-pyrazol-3-yl]-3-imino-3-(4-methylpiperazin-1-yl)propanimidamide.

Molecular Properties

Compound NameN'-[5-(3,4-dihydropyridin-6-yl)-1H-pyrazol-3-yl]-3-imino-3-(4-methylpiperazin-1-yl)propanimidamide
PubChem CID123381443
Molecular FormulaC16H24N8
Molecular Weight328.42 g/mol
Exact Mass328.21
IUPAC NameN'-[5-(3,4-dihydropyridin-6-yl)-1H-pyrazol-3-yl]-3-imino-3-(4-methylpiperazin-1-yl)propanimidamide
SMILES[H]/N=C(\C/C(N)=N/c1cc(C2=CCCC=N2)[nH]n1)N1CCN(C)CC1
InChIInChI=1S/C16H24N8/c1-23-6-8-24(9-7-23)15(18)11-14(17)20-16-10-13(21-22-16)12-4-2-3-5-19-12/h4-5,10,18H,2-3,6-9,11H2,1H3,(H3,17,20,21,22)/b18-15+
InChIKeyOLFLTCMPTGOSCJ-OBGWFSINSA-N
XLogP1.22
TPSA109.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.22
H-Bond Donors ≤ 53
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-(3,4-dihydropyridin-6-yl)-1H-pyrazol-3-yl]-3-imino-3-(4-methylpiperazin-1-yl)propanimidamide?
The IUPAC name of N'-[5-(3,4-dihydropyridin-6-yl)-1H-pyrazol-3-yl]-3-imino-3-(4-methylpiperazin-1-yl)propanimidamide (CID 123381443) is N'-[5-(3,4-dihydropyridin-6-yl)-1H-pyrazol-3-yl]-3-imino-3-(4-methylpiperazin-1-yl)propanimidamide.
What is the SMILES notation for N'-[5-(3,4-dihydropyridin-6-yl)-1H-pyrazol-3-yl]-3-imino-3-(4-methylpiperazin-1-yl)propanimidamide?
The canonical SMILES for N'-[5-(3,4-dihydropyridin-6-yl)-1H-pyrazol-3-yl]-3-imino-3-(4-methylpiperazin-1-yl)propanimidamide is [H]/N=C(\C/C(N)=N/c1cc(C2=CCCC=N2)[nH]n1)N1CCN(C)CC1.
What is the InChIKey of N'-[5-(3,4-dihydropyridin-6-yl)-1H-pyrazol-3-yl]-3-imino-3-(4-methylpiperazin-1-yl)propanimidamide?
The InChIKey is OLFLTCMPTGOSCJ-OBGWFSINSA-N. The full InChI is InChI=1S/C16H24N8/c1-23-6-8-24(9-7-23)15(18)11-14(17)20-16-10-13(21-22-16)12-4-2-3-5-19-12/h4-5,10,18H,2-3,6-9,11H2,1H3,(H3,17,20,21,22)/b18-15+.
What are the key properties of N'-[5-(3,4-dihydropyridin-6-yl)-1H-pyrazol-3-yl]-3-imino-3-(4-methylpiperazin-1-yl)propanimidamide?
N'-[5-(3,4-dihydropyridin-6-yl)-1H-pyrazol-3-yl]-3-imino-3-(4-methylpiperazin-1-yl)propanimidamide has a molecular weight of 328.42 g/mol, XLogP of 1.22, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-(3,4-dihydropyridin-6-yl)-1H-pyrazol-3-yl]-3-imino-3-(4-methylpiperazin-1-yl)propanimidamide is sourced from PubChem (CID 123381443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).