1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]-5-[(4-phenylpiperazin-1-yl)methyl]benzimidazole

C30H31FN6 — CID 22380037

IUPAC1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]-5-[(4-phenylpiperazin-1-yl)methyl]benzimidazole
SMILESCCn1c(Cc2ccnn2-c2cccc(F)c2)nc2cc(CN3CCN(c4ccccc4)CC3)ccc21
InChIInChI=1S/C30H31FN6/c1-2-36-29-12-11-23(22-34-15-17-35(18-16-34)25-8-4-3-5-9-25)19-28(29)33-30(36)21-27-13-14-32-37(27)26-10-6-7-24(31)20-26/h3-14,19-20H,2,15-18,21-22H2,1H3
InChIKeyMAMITOGDSYLLQR-UHFFFAOYSA-N
MW494.62 g/mol
LogP5.29
Rot. Bonds7

About 1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]-5-[(4-phenylpiperazin-1-yl)methyl]benzimidazole

1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]-5-[(4-phenylpiperazin-1-yl)methyl]benzimidazole (PubChem CID 22380037) has the molecular formula C30H31FN6 and a molecular weight of 494.62 g/mol. Its IUPAC name is 1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]-5-[(4-phenylpiperazin-1-yl)methyl]benzimidazole.

Molecular Properties

Compound Name1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]-5-[(4-phenylpiperazin-1-yl)methyl]benzimidazole
PubChem CID22380037
Molecular FormulaC30H31FN6
Molecular Weight494.62 g/mol
Exact Mass494.26
IUPAC Name1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]-5-[(4-phenylpiperazin-1-yl)methyl]benzimidazole
SMILESCCn1c(Cc2ccnn2-c2cccc(F)c2)nc2cc(CN3CCN(c4ccccc4)CC3)ccc21
InChIInChI=1S/C30H31FN6/c1-2-36-29-12-11-23(22-34-15-17-35(18-16-34)25-8-4-3-5-9-25)19-28(29)33-30(36)21-27-13-14-32-37(27)26-10-6-7-24(31)20-26/h3-14,19-20H,2,15-18,21-22H2,1H3
InChIKeyMAMITOGDSYLLQR-UHFFFAOYSA-N
XLogP5.29
TPSA42.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.62
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]-5-[(4-phenylpiperazin-1-yl)methyl]benzimidazole?
The IUPAC name of 1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]-5-[(4-phenylpiperazin-1-yl)methyl]benzimidazole (CID 22380037) is 1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]-5-[(4-phenylpiperazin-1-yl)methyl]benzimidazole.
What is the SMILES notation for 1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]-5-[(4-phenylpiperazin-1-yl)methyl]benzimidazole?
The canonical SMILES for 1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]-5-[(4-phenylpiperazin-1-yl)methyl]benzimidazole is CCn1c(Cc2ccnn2-c2cccc(F)c2)nc2cc(CN3CCN(c4ccccc4)CC3)ccc21.
What is the InChIKey of 1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]-5-[(4-phenylpiperazin-1-yl)methyl]benzimidazole?
The InChIKey is MAMITOGDSYLLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN6/c1-2-36-29-12-11-23(22-34-15-17-35(18-16-34)25-8-4-3-5-9-25)19-28(29)33-30(36)21-27-13-14-32-37(27)26-10-6-7-24(31)20-26/h3-14,19-20H,2,15-18,21-22H2,1H3.
What are the key properties of 1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]-5-[(4-phenylpiperazin-1-yl)methyl]benzimidazole?
1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]-5-[(4-phenylpiperazin-1-yl)methyl]benzimidazole has a molecular weight of 494.62 g/mol, XLogP of 5.29, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]-5-[(4-phenylpiperazin-1-yl)methyl]benzimidazole is sourced from PubChem (CID 22380037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).