[2-methyl-5-[4-(pyrazol-1-ylmethyl)phenyl]-3-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-3,4-dihydropyrazol-4-yl] N,N-diethylcarbamate

C28H32N8O2 — CID 135159048

IUPAC[2-methyl-5-[4-(pyrazol-1-ylmethyl)phenyl]-3-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-3,4-dihydropyrazol-4-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)OC1C(c2ccc(Cn3cccn3)cc2)=NN(C)C1c1nc2cc3c(cc2[nH]1)CNC3
InChIInChI=1S/C28H32N8O2/c1-4-35(5-2)28(37)38-26-24(19-9-7-18(8-10-19)17-36-12-6-11-30-36)33-34(3)25(26)27-31-22-13-20-15-29-16-21(20)14-23(22)32-27/h6-14,25-26,29H,4-5,15-17H2,1-3H3,(H,31,32)
InChIKeyACWGKHRGJGMQHS-UHFFFAOYSA-N
MW512.62 g/mol
LogP3.65
Rot. Bonds7

About [2-methyl-5-[4-(pyrazol-1-ylmethyl)phenyl]-3-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-3,4-dihydropyrazol-4-yl] N,N-diethylcarbamate

[2-methyl-5-[4-(pyrazol-1-ylmethyl)phenyl]-3-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-3,4-dihydropyrazol-4-yl] N,N-diethylcarbamate (PubChem CID 135159048) has the molecular formula C28H32N8O2 and a molecular weight of 512.62 g/mol. Its IUPAC name is [2-methyl-5-[4-(pyrazol-1-ylmethyl)phenyl]-3-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-3,4-dihydropyrazol-4-yl] N,N-diethylcarbamate.

Molecular Properties

Compound Name[2-methyl-5-[4-(pyrazol-1-ylmethyl)phenyl]-3-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-3,4-dihydropyrazol-4-yl] N,N-diethylcarbamate
PubChem CID135159048
Molecular FormulaC28H32N8O2
Molecular Weight512.62 g/mol
Exact Mass512.26
IUPAC Name[2-methyl-5-[4-(pyrazol-1-ylmethyl)phenyl]-3-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-3,4-dihydropyrazol-4-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)OC1C(c2ccc(Cn3cccn3)cc2)=NN(C)C1c1nc2cc3c(cc2[nH]1)CNC3
InChIInChI=1S/C28H32N8O2/c1-4-35(5-2)28(37)38-26-24(19-9-7-18(8-10-19)17-36-12-6-11-30-36)33-34(3)25(26)27-31-22-13-20-15-29-16-21(20)14-23(22)32-27/h6-14,25-26,29H,4-5,15-17H2,1-3H3,(H,31,32)
InChIKeyACWGKHRGJGMQHS-UHFFFAOYSA-N
XLogP3.65
TPSA103.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.62
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-5-[4-(pyrazol-1-ylmethyl)phenyl]-3-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-3,4-dihydropyrazol-4-yl] N,N-diethylcarbamate?
The IUPAC name of [2-methyl-5-[4-(pyrazol-1-ylmethyl)phenyl]-3-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-3,4-dihydropyrazol-4-yl] N,N-diethylcarbamate (CID 135159048) is [2-methyl-5-[4-(pyrazol-1-ylmethyl)phenyl]-3-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-3,4-dihydropyrazol-4-yl] N,N-diethylcarbamate.
What is the SMILES notation for [2-methyl-5-[4-(pyrazol-1-ylmethyl)phenyl]-3-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-3,4-dihydropyrazol-4-yl] N,N-diethylcarbamate?
The canonical SMILES for [2-methyl-5-[4-(pyrazol-1-ylmethyl)phenyl]-3-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-3,4-dihydropyrazol-4-yl] N,N-diethylcarbamate is CCN(CC)C(=O)OC1C(c2ccc(Cn3cccn3)cc2)=NN(C)C1c1nc2cc3c(cc2[nH]1)CNC3.
What is the InChIKey of [2-methyl-5-[4-(pyrazol-1-ylmethyl)phenyl]-3-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-3,4-dihydropyrazol-4-yl] N,N-diethylcarbamate?
The InChIKey is ACWGKHRGJGMQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O2/c1-4-35(5-2)28(37)38-26-24(19-9-7-18(8-10-19)17-36-12-6-11-30-36)33-34(3)25(26)27-31-22-13-20-15-29-16-21(20)14-23(22)32-27/h6-14,25-26,29H,4-5,15-17H2,1-3H3,(H,31,32).
What are the key properties of [2-methyl-5-[4-(pyrazol-1-ylmethyl)phenyl]-3-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-3,4-dihydropyrazol-4-yl] N,N-diethylcarbamate?
[2-methyl-5-[4-(pyrazol-1-ylmethyl)phenyl]-3-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-3,4-dihydropyrazol-4-yl] N,N-diethylcarbamate has a molecular weight of 512.62 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-5-[4-(pyrazol-1-ylmethyl)phenyl]-3-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)-3,4-dihydropyrazol-4-yl] N,N-diethylcarbamate is sourced from PubChem (CID 135159048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).