[5-[6-[(E)-N'-hydroxycarbamimidoyl]-1H-benzimidazol-2-yl]-1-methyl-3-[4-(pyrazol-1-ylmethyl)phenyl]pyrazol-4-yl] N,N-diethylcarbamate

C27H29N9O3 — CID 135988709

IUPAC[5-[6-[(E)-N'-hydroxycarbamimidoyl]-1H-benzimidazol-2-yl]-1-methyl-3-[4-(pyrazol-1-ylmethyl)phenyl]pyrazol-4-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1c(-c2ccc(Cn3cccn3)cc2)nn(C)c1-c1nc2ccc(/C(N)=N\O)cc2[nH]1
InChIInChI=1S/C27H29N9O3/c1-4-35(5-2)27(37)39-24-22(18-9-7-17(8-10-18)16-36-14-6-13-29-36)32-34(3)23(24)26-30-20-12-11-19(25(28)33-38)15-21(20)31-26/h6-15,38H,4-5,16H2,1-3H3,(H2,28,33)(H,30,31)
InChIKeyRJRDVHFOECGSSK-UHFFFAOYSA-N
MW527.59 g/mol
LogP3.81
Rot. Bonds8

About [5-[6-[(E)-N'-hydroxycarbamimidoyl]-1H-benzimidazol-2-yl]-1-methyl-3-[4-(pyrazol-1-ylmethyl)phenyl]pyrazol-4-yl] N,N-diethylcarbamate

[5-[6-[(E)-N'-hydroxycarbamimidoyl]-1H-benzimidazol-2-yl]-1-methyl-3-[4-(pyrazol-1-ylmethyl)phenyl]pyrazol-4-yl] N,N-diethylcarbamate (PubChem CID 135988709) has the molecular formula C27H29N9O3 and a molecular weight of 527.59 g/mol. Its IUPAC name is [5-[6-[(E)-N'-hydroxycarbamimidoyl]-1H-benzimidazol-2-yl]-1-methyl-3-[4-(pyrazol-1-ylmethyl)phenyl]pyrazol-4-yl] N,N-diethylcarbamate.

Molecular Properties

Compound Name[5-[6-[(E)-N'-hydroxycarbamimidoyl]-1H-benzimidazol-2-yl]-1-methyl-3-[4-(pyrazol-1-ylmethyl)phenyl]pyrazol-4-yl] N,N-diethylcarbamate
PubChem CID135988709
Molecular FormulaC27H29N9O3
Molecular Weight527.59 g/mol
Exact Mass527.24
IUPAC Name[5-[6-[(E)-N'-hydroxycarbamimidoyl]-1H-benzimidazol-2-yl]-1-methyl-3-[4-(pyrazol-1-ylmethyl)phenyl]pyrazol-4-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1c(-c2ccc(Cn3cccn3)cc2)nn(C)c1-c1nc2ccc(/C(N)=N\O)cc2[nH]1
InChIInChI=1S/C27H29N9O3/c1-4-35(5-2)27(37)39-24-22(18-9-7-17(8-10-18)16-36-14-6-13-29-36)32-34(3)23(24)26-30-20-12-11-19(25(28)33-38)15-21(20)31-26/h6-15,38H,4-5,16H2,1-3H3,(H2,28,33)(H,30,31)
InChIKeyRJRDVHFOECGSSK-UHFFFAOYSA-N
XLogP3.81
TPSA152.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.59
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 135857393
CID 135857393
5-fluoro-2-(4-methoxy-2-methyl-5-phenylpyrazol-3-yl)-6-methyl-1H-benzimidazole
CID 136467693
CID 137028192
CID 137028192
N'-hydroxy-2-[4-hydroxy-5-(4-methylphenyl)-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3H-benzimidazole-5-carboximidamide
CID 154434071
[2-(1,6-dimethylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(3-methylpyrrolidin-3-yl)carbamate
CID 126597480
[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
5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-1-methyl-3-[4-(triazol-1-yl)phenyl]pyrazol-4-ol
CID 135857265
[1-methyl-3-[4-(2-oxopiperidin-1-yl)phenyl]-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)pyrazol-4-yl] N,N-diethylcarbamate
CID 135857282
1-[4-[4-Hydroxy-1-methyl-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)pyrazol-3-yl]phenyl]-3-methylimidazolidin-2-one
CID 135857291
[1-methyl-3-(4-methylphenyl)-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)pyrazol-4-yl] N,N-diethylcarbamate
CID 135857292
1-Methyl-3-(4-pyrimidin-5-ylphenyl)-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)pyrazol-4-ol
CID 135857293
[1-Methyl-3-(4-methylphenyl)-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)pyrazol-4-yl] pyrrolidine-1-carboxylate
CID 135857294

Frequently Asked Questions

What is the IUPAC name of [5-[6-[(E)-N'-hydroxycarbamimidoyl]-1H-benzimidazol-2-yl]-1-methyl-3-[4-(pyrazol-1-ylmethyl)phenyl]pyrazol-4-yl] N,N-diethylcarbamate?
The IUPAC name of [5-[6-[(E)-N'-hydroxycarbamimidoyl]-1H-benzimidazol-2-yl]-1-methyl-3-[4-(pyrazol-1-ylmethyl)phenyl]pyrazol-4-yl] N,N-diethylcarbamate (CID 135988709) is [5-[6-[(E)-N'-hydroxycarbamimidoyl]-1H-benzimidazol-2-yl]-1-methyl-3-[4-(pyrazol-1-ylmethyl)phenyl]pyrazol-4-yl] N,N-diethylcarbamate.
What is the SMILES notation for [5-[6-[(E)-N'-hydroxycarbamimidoyl]-1H-benzimidazol-2-yl]-1-methyl-3-[4-(pyrazol-1-ylmethyl)phenyl]pyrazol-4-yl] N,N-diethylcarbamate?
The canonical SMILES for [5-[6-[(E)-N'-hydroxycarbamimidoyl]-1H-benzimidazol-2-yl]-1-methyl-3-[4-(pyrazol-1-ylmethyl)phenyl]pyrazol-4-yl] N,N-diethylcarbamate is CCN(CC)C(=O)Oc1c(-c2ccc(Cn3cccn3)cc2)nn(C)c1-c1nc2ccc(/C(N)=N\O)cc2[nH]1.
What is the InChIKey of [5-[6-[(E)-N'-hydroxycarbamimidoyl]-1H-benzimidazol-2-yl]-1-methyl-3-[4-(pyrazol-1-ylmethyl)phenyl]pyrazol-4-yl] N,N-diethylcarbamate?
The InChIKey is RJRDVHFOECGSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N9O3/c1-4-35(5-2)27(37)39-24-22(18-9-7-17(8-10-18)16-36-14-6-13-29-36)32-34(3)23(24)26-30-20-12-11-19(25(28)33-38)15-21(20)31-26/h6-15,38H,4-5,16H2,1-3H3,(H2,28,33)(H,30,31).
What are the key properties of [5-[6-[(E)-N'-hydroxycarbamimidoyl]-1H-benzimidazol-2-yl]-1-methyl-3-[4-(pyrazol-1-ylmethyl)phenyl]pyrazol-4-yl] N,N-diethylcarbamate?
[5-[6-[(E)-N'-hydroxycarbamimidoyl]-1H-benzimidazol-2-yl]-1-methyl-3-[4-(pyrazol-1-ylmethyl)phenyl]pyrazol-4-yl] N,N-diethylcarbamate has a molecular weight of 527.59 g/mol, XLogP of 3.81, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[6-[(E)-N'-hydroxycarbamimidoyl]-1H-benzimidazol-2-yl]-1-methyl-3-[4-(pyrazol-1-ylmethyl)phenyl]pyrazol-4-yl] N,N-diethylcarbamate is sourced from PubChem (CID 135988709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).