1-methyl-4-[[4-[5-[1-(2-pyrrol-1-ylethyl)pyrazol-4-yl]hexan-2-yl]pyrazol-1-yl]methyl]imidazole

C23H31N7 — CID 129212814

IUPAC1-methyl-4-[[4-[5-[1-(2-pyrrol-1-ylethyl)pyrazol-4-yl]hexan-2-yl]pyrazol-1-yl]methyl]imidazole
SMILESCC(CCC(C)c1cnn(Cc2cn(C)cn2)c1)c1cnn(CCn2cccc2)c1
InChIInChI=1S/C23H31N7/c1-19(21-12-25-29(14-21)11-10-28-8-4-5-9-28)6-7-20(2)22-13-26-30(15-22)17-23-16-27(3)18-24-23/h4-5,8-9,12-16,18-20H,6-7,10-11,17H2,1-3H3
InChIKeySKRFJUUSSACAPQ-UHFFFAOYSA-N
MW405.55 g/mol
LogP4.05
Rot. Bonds10

About 1-methyl-4-[[4-[5-[1-(2-pyrrol-1-ylethyl)pyrazol-4-yl]hexan-2-yl]pyrazol-1-yl]methyl]imidazole

1-methyl-4-[[4-[5-[1-(2-pyrrol-1-ylethyl)pyrazol-4-yl]hexan-2-yl]pyrazol-1-yl]methyl]imidazole (PubChem CID 129212814) has the molecular formula C23H31N7 and a molecular weight of 405.55 g/mol. Its IUPAC name is 1-methyl-4-[[4-[5-[1-(2-pyrrol-1-ylethyl)pyrazol-4-yl]hexan-2-yl]pyrazol-1-yl]methyl]imidazole.

Molecular Properties

Compound Name1-methyl-4-[[4-[5-[1-(2-pyrrol-1-ylethyl)pyrazol-4-yl]hexan-2-yl]pyrazol-1-yl]methyl]imidazole
PubChem CID129212814
Molecular FormulaC23H31N7
Molecular Weight405.55 g/mol
Exact Mass405.26
IUPAC Name1-methyl-4-[[4-[5-[1-(2-pyrrol-1-ylethyl)pyrazol-4-yl]hexan-2-yl]pyrazol-1-yl]methyl]imidazole
SMILESCC(CCC(C)c1cnn(Cc2cn(C)cn2)c1)c1cnn(CCn2cccc2)c1
InChIInChI=1S/C23H31N7/c1-19(21-12-25-29(14-21)11-10-28-8-4-5-9-28)6-7-20(2)22-13-26-30(15-22)17-23-16-27(3)18-24-23/h4-5,8-9,12-16,18-20H,6-7,10-11,17H2,1-3H3
InChIKeySKRFJUUSSACAPQ-UHFFFAOYSA-N
XLogP4.05
TPSA58.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[4-[5-[1-(2-pyrrol-1-ylethyl)pyrazol-4-yl]hexan-2-yl]pyrazol-1-yl]methyl]imidazole?
The IUPAC name of 1-methyl-4-[[4-[5-[1-(2-pyrrol-1-ylethyl)pyrazol-4-yl]hexan-2-yl]pyrazol-1-yl]methyl]imidazole (CID 129212814) is 1-methyl-4-[[4-[5-[1-(2-pyrrol-1-ylethyl)pyrazol-4-yl]hexan-2-yl]pyrazol-1-yl]methyl]imidazole.
What is the SMILES notation for 1-methyl-4-[[4-[5-[1-(2-pyrrol-1-ylethyl)pyrazol-4-yl]hexan-2-yl]pyrazol-1-yl]methyl]imidazole?
The canonical SMILES for 1-methyl-4-[[4-[5-[1-(2-pyrrol-1-ylethyl)pyrazol-4-yl]hexan-2-yl]pyrazol-1-yl]methyl]imidazole is CC(CCC(C)c1cnn(Cc2cn(C)cn2)c1)c1cnn(CCn2cccc2)c1.
What is the InChIKey of 1-methyl-4-[[4-[5-[1-(2-pyrrol-1-ylethyl)pyrazol-4-yl]hexan-2-yl]pyrazol-1-yl]methyl]imidazole?
The InChIKey is SKRFJUUSSACAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7/c1-19(21-12-25-29(14-21)11-10-28-8-4-5-9-28)6-7-20(2)22-13-26-30(15-22)17-23-16-27(3)18-24-23/h4-5,8-9,12-16,18-20H,6-7,10-11,17H2,1-3H3.
What are the key properties of 1-methyl-4-[[4-[5-[1-(2-pyrrol-1-ylethyl)pyrazol-4-yl]hexan-2-yl]pyrazol-1-yl]methyl]imidazole?
1-methyl-4-[[4-[5-[1-(2-pyrrol-1-ylethyl)pyrazol-4-yl]hexan-2-yl]pyrazol-1-yl]methyl]imidazole has a molecular weight of 405.55 g/mol, XLogP of 4.05, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[4-[5-[1-(2-pyrrol-1-ylethyl)pyrazol-4-yl]hexan-2-yl]pyrazol-1-yl]methyl]imidazole is sourced from PubChem (CID 129212814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).