N'-[(1Z)-1-[3-(4-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)-1,2-dihydropyrazol-4-yl]buta-1,3-dienyl]methanimidamide

C20H27FN6 — CID 89331537

IUPACN'-[(1Z)-1-[3-(4-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)-1,2-dihydropyrazol-4-yl]buta-1,3-dienyl]methanimidamide
SMILESC=C/C=C(\N=C\N)C1=C(N2CCN(C)CC2)NNC1(C)c1ccc(F)cc1
InChIInChI=1S/C20H27FN6/c1-4-5-17(23-14-22)18-19(27-12-10-26(3)11-13-27)24-25-20(18,2)15-6-8-16(21)9-7-15/h4-9,14,24-25H,1,10-13H2,2-3H3,(H2,22,23)/b17-5-
InChIKeyATMUSNJBDZDVGS-ZWSORDCHSA-N
MW370.48 g/mol
LogP1.66
Rot. Bonds5

About N'-[(1Z)-1-[3-(4-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)-1,2-dihydropyrazol-4-yl]buta-1,3-dienyl]methanimidamide

N'-[(1Z)-1-[3-(4-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)-1,2-dihydropyrazol-4-yl]buta-1,3-dienyl]methanimidamide (PubChem CID 89331537) has the molecular formula C20H27FN6 and a molecular weight of 370.48 g/mol. Its IUPAC name is N'-[(1Z)-1-[3-(4-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)-1,2-dihydropyrazol-4-yl]buta-1,3-dienyl]methanimidamide.

Molecular Properties

Compound NameN'-[(1Z)-1-[3-(4-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)-1,2-dihydropyrazol-4-yl]buta-1,3-dienyl]methanimidamide
PubChem CID89331537
Molecular FormulaC20H27FN6
Molecular Weight370.48 g/mol
Exact Mass370.23
IUPAC NameN'-[(1Z)-1-[3-(4-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)-1,2-dihydropyrazol-4-yl]buta-1,3-dienyl]methanimidamide
SMILESC=C/C=C(\N=C\N)C1=C(N2CCN(C)CC2)NNC1(C)c1ccc(F)cc1
InChIInChI=1S/C20H27FN6/c1-4-5-17(23-14-22)18-19(27-12-10-26(3)11-13-27)24-25-20(18,2)15-6-8-16(21)9-7-15/h4-9,14,24-25H,1,10-13H2,2-3H3,(H2,22,23)/b17-5-
InChIKeyATMUSNJBDZDVGS-ZWSORDCHSA-N
XLogP1.66
TPSA68.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 51.66
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(1Z)-1-[3-(4-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)-1,2-dihydropyrazol-4-yl]buta-1,3-dienyl]methanimidamide?
The IUPAC name of N'-[(1Z)-1-[3-(4-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)-1,2-dihydropyrazol-4-yl]buta-1,3-dienyl]methanimidamide (CID 89331537) is N'-[(1Z)-1-[3-(4-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)-1,2-dihydropyrazol-4-yl]buta-1,3-dienyl]methanimidamide.
What is the SMILES notation for N'-[(1Z)-1-[3-(4-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)-1,2-dihydropyrazol-4-yl]buta-1,3-dienyl]methanimidamide?
The canonical SMILES for N'-[(1Z)-1-[3-(4-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)-1,2-dihydropyrazol-4-yl]buta-1,3-dienyl]methanimidamide is C=C/C=C(\N=C\N)C1=C(N2CCN(C)CC2)NNC1(C)c1ccc(F)cc1.
What is the InChIKey of N'-[(1Z)-1-[3-(4-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)-1,2-dihydropyrazol-4-yl]buta-1,3-dienyl]methanimidamide?
The InChIKey is ATMUSNJBDZDVGS-ZWSORDCHSA-N. The full InChI is InChI=1S/C20H27FN6/c1-4-5-17(23-14-22)18-19(27-12-10-26(3)11-13-27)24-25-20(18,2)15-6-8-16(21)9-7-15/h4-9,14,24-25H,1,10-13H2,2-3H3,(H2,22,23)/b17-5-.
What are the key properties of N'-[(1Z)-1-[3-(4-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)-1,2-dihydropyrazol-4-yl]buta-1,3-dienyl]methanimidamide?
N'-[(1Z)-1-[3-(4-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)-1,2-dihydropyrazol-4-yl]buta-1,3-dienyl]methanimidamide has a molecular weight of 370.48 g/mol, XLogP of 1.66, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1Z)-1-[3-(4-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)-1,2-dihydropyrazol-4-yl]buta-1,3-dienyl]methanimidamide is sourced from PubChem (CID 89331537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).